12314613
  -OEChem-04282423232D

 84 88  0     1  0  0  0  0  0999 V2000
    6.1847   -2.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -3.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064   -0.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.3398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.1601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.3883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.9091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3433   -1.9380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    1.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8228   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    1.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7056   -1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.3955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7288    0.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2945    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    3.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -2.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7195   -2.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    2.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -0.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -1.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -0.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379   -0.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    0.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6884   -0.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5752    3.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1894    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817    1.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835    1.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -2.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -3.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -3.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835    2.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817    3.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -3.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.8194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593    3.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226    4.7487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783    4.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    4.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027    4.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6855    3.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001    0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
  1 74  1  0  0  0  0
 22  2  1  1  0  0  0
  2 75  1  0  0  0  0
 24  3  1  6  0  0  0
  3 76  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 17  1  0  0  0  0
  9 37  1  6  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 27  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  6  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 22  1  0  0  0  0
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 16 43  1  0  0  0  0
 17 26  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 18 46  1  1  0  0  0
 19 23  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  1  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 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
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 30  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
975

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPI6PSPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDQVFXZQPGAVAM-GGVBUJAJSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
504.34508925

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O6

> <PUBCHEM_MOLECULAR_WEIGHT>
504.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1)C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.34508925

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
13  1  5
10  27  6
11  38  6
14  32  5
18  46  5
22  2  5
20  34  5
24  3  6
7  21  5
8  25  5
9  37  6

$$$$
