99610
  -OEChem-04282423562D

 83 87  0     1  0  0  0  0  0999 V2000
    2.5357   -2.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -4.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064   -0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    3.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088    4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.7768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0789   -1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    1.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8228   -0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7056   -1.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.8256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7288   -0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.7407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2945    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    2.9063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    3.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2306   -1.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -1.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.4456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379   -0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4830   -1.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1894    2.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1587   -3.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -2.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835    2.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817    2.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0421   -4.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
  1 76  1  0  0  0  0
 25  2  1  1  0  0  0
  2 77  1  0  0  0  0
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  9 38  1  6  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  1  0  0  0
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 11 20  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 25  1  0  0  0  0
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 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 19 48  1  1  0  0  0
 20 24  1  0  0  0  0
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 20 50  1  0  0  0  0
 21 24  1  0  0  0  0
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 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 32  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 34  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  6  0  0  0
 32 37  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
99610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPIyPCPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>,10<I>R</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-10,11-dihydroxy-9-(hydroxymethyl)-2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-pentamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-2,4<I>a</I>-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWODMVTTWPVWQA-COFJZONBSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
518.32435380

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O7

> <PUBCHEM_MOLECULAR_WEIGHT>
518.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
518.32435380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
23  1  5
10  26  5
11  28  6
12  39  6
14  33  5
19  48  5
25  2  5
21  35  5
32  36  6
8  22  5
9  38  6

$$$$
