85245726
  -OEChem-06252205242D

105109  0     1  0  0  0  0  0999 V2000
    7.1994    4.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949   -0.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838    5.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630    2.1226    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4951    1.3783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1415    1.9164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8490    2.6808    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5330    3.6734    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8058    0.4278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8241    3.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5138    3.8882    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.1558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5010    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4521    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    4.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9052    2.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131    4.2628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6422    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4538    5.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.6558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5010   -2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -2.6558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -3.6558    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0010   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   -2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471    1.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381    4.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349   -0.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366    3.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    2.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    4.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635    1.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    1.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347    0.4780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    1.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6622    1.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256    2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    0.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871   -0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6416    3.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4955    2.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    1.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615    1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3404    1.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7431    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0184    2.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1921    3.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0610    5.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793    6.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    5.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168    5.6146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    5.5638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    4.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    4.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836   -0.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -0.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -1.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5899    4.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6087   -2.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -2.0358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6210   -2.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0010   -2.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641   -3.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910   -4.2908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380   -4.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
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 15 24  1  0  0  0  0
 15 48  1  0  0  0  0
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 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  0  0  0  0
 18 52  1  0  0  0  0
 19 23  1  0  0  0  0
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 19 54  1  0  0  0  0
 20 24  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 28  1  0  0  0  0
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 21 32  1  0  0  0  0
 22 29  1  0  0  0  0
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 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 35  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 38  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 88  1  0  0  0  0
 37 39  1  0  0  0  0
 37 89  1  0  0  0  0
 38 42  2  0  0  0  0
 38 90  1  0  0  0  0
 39 41  1  0  0  0  0
 39 91  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 40 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 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
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85245726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAqBSAAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPK6PyPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-[1,5-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,6-dihydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,6-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]hept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,6-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_NAME>
3,6-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-[2-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-3,6-bis(oxidanyl)-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-[1,5-dimethyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-hex-4-enyl]-3,6-dihydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
VGJOYFZLAIERID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
636.42373349

> <PUBCHEM_MOLECULAR_FORMULA>
C36H60O9

> <PUBCHEM_MOLECULAR_WEIGHT>
636.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CCC2(C1C(=O)CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC(C)(C1CCC2(C1C(=O)CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)C)OC5C(C(C(C(O5)CO)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
636.42373349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <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  3
10  25  3
11  26  3
12  20  3
13  27  3
14  21  3
15  24  3
18  23  3
36  3  3
30  34  3
28  4  3
40  43  3
37  6  3
39  7  3
41  8  3

$$$$
