12304125
  -OEChem-04232402452D

 75 79  0     1  0  0  0  0  0999 V2000
    9.2814    4.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    2.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6921    1.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7920    1.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8920    1.7286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8160    3.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    2.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    2.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4927    3.3429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4667    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9295    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0974    3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -3.4268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625    2.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260    3.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    3.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2388    1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9477    1.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017    3.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    2.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7148    2.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9099    3.5544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    0.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7292    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204   -0.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4370    0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0469    1.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -0.4619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554    0.0391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8286   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    1.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    1.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    2.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    2.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7094    3.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8776    4.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8015   -0.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  1 62  1  0  0  0  0
 22  2  1  6  0  0  0
 28  2  1  1  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
 29  4  1  6  0  0  0
  4 70  1  0  0  0  0
 30  5  1  1  0  0  0
  5 73  1  0  0  0  0
 32  6  1  6  0  0  0
  6 74  1  0  0  0  0
  7 33  1  0  0  0  0
  7 75  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
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 10 11  1  0  0  0  0
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 10 24  1  1  0  0  0
 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
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 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 29  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEABgAAAADAAAAAGgAACAAADxSwgAMCCAAABgCAAgBCAAAAAAAgAAAAAAAAAAgRFAIAAQAiQAAFgAAHEAHA4PwPgAAAAAAAAADAAAYAACAAAYAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-5,5,9-trimethyl-14-methylene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-5,5,9-trimethyl-14-methylene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-(hydroxymethyl)-6-[[(1<I>R</I>,4<I>R</I>,7<I>R</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,15<I>S</I>)-15-hydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-5,5,9-trimethyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4R,7R,9R,10S,13R,15S)-5,5,9-trimethyl-14-methylidene-15-oxidanyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-5,5,9-trimethyl-14-methylene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H42O7/c1-13-14-5-6-18-25(4)11-15(32-23-21(30)20(29)19(28)16(12-27)33-23)10-24(2,3)17(25)7-8-26(18,9-14)22(13)31/h14-23,27-31H,1,5-12H2,2-4H3/t14-,15-,16-,17-,18+,19-,20+,21-,22+,23-,25-,26-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VCAJWPCMGGZDIY-WXCPYXHDSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
466.29305367

> <PUBCHEM_MOLECULAR_FORMULA>
C26H42O7

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(CC2(C1CCC34C2CCC(C3)C(=C)C4O)C)OC5C(C(C(C(O5)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)[C@@H]4O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.29305367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
17  1  5
10  24  5
11  35  6
16  42  5
22  2  6
28  2  5
31  33  5
29  4  6
30  5  5
32  6  6
8  12  5
9  34  6

$$$$
