154831769
  -OEChem-04292400322D

102107  0     1  0  0  0  0  0999 V2000
    6.0010   -3.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763    4.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4452   -2.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7548    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021    1.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0260   -0.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0380    1.0028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9260   -0.5631    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8982    2.5061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8140    1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -1.6480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8261   -0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9062    4.5754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0635   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1619    0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    4.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8837    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9385   -1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452   -2.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9104    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    4.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687    6.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    5.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221    6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -3.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -4.6941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5369   -3.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -0.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4261    0.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0163    1.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -0.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    3.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -2.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -2.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9962    1.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4964    1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762    2.2937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739    1.0003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    2.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890    2.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -1.4238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262   -1.0306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9107   -2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -3.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798   -2.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    5.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    6.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    4.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    3.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3642    6.6767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659    6.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    4.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757    5.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133    4.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    7.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    6.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    6.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    5.6209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    5.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652   -2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882    6.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 39  1  1  6  0  0  0
 27  2  1  6  0  0  0
  2 83  1  0  0  0  0
  3 30  1  0  0  0  0
  3 91  1  0  0  0  0
  4 36  1  0  0  0  0
  4 92  1  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
 40  6  1  1  0  0  0
  6 97  1  0  0  0  0
 41  7  1  6  0  0  0
  7101  1  0  0  0  0
 43  8  1  6  0  0  0
  8102  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 10 25  1  6  0  0  0
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 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  6  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 22  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 26  2  0  0  0  0
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 19 27  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
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 21 36  1  6  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
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 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 33  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 35  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 39 40  1  0  0  0  0
 39 90  1  0  0  0  0
 40 41  1  0  0  0  0
 40 93  1  0  0  0  0
 41 43  1  0  0  0  0
 41 94  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  6  0  0  0
 42 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 44100  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMECAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCAAiBCAAAAAAAgAAAICAAAAAgZEAIAAQAiQAAFwAAPgAPA4PwPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4R,5S,6S)-2-[[(3R,4S,6aS,6bR,8R,8aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,5S,6S)-2-[[(3R,4S,6aS,6bR,8R,8aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>R</I>,4<I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>R</I>,8<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-8-hydroxy-4,8<I>a</I>-bis(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-hexamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,14<I>a</I>-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,5S,6S)-2-[[(3R,4S,6aS,6bR,8R,8aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,5S,6S)-2-[[(3R,4S,6aS,6bR,8R,8aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,5S,6S)-2-[[(3R,4S,6aS,6bR,8R,8aR,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-4,8a-dimethylol-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23?,24?,25+,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UAUUFLADFXKYAU-NROHZDGNSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
618.41316880

> <PUBCHEM_MOLECULAR_FORMULA>
C36H58O8

> <PUBCHEM_MOLECULAR_WEIGHT>
618.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2CC[C@@]3(C([C@@]2(C)CO)CC[C@]4(C3C=CC5=C6CC(CC[C@]6([C@@H](C[C@@]54C)O)CO)(C)C)C)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
618.41316880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  6
39  1  6
10  25  6
11  24  3
12  16  3
13  28  5
15  31  6
27  2  6
21  36  6
42  44  6
40  6  5
41  7  6
43  8  6
9  23  6

$$$$
