133562595
  -OEChem-04232403122D

 81 85  0     1  0  0  0  0  0999 V2000
    2.5357   -1.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500   -3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4608    1.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064   -0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -0.4108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968    0.0961    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -1.4524    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0789   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.0021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -0.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228    1.6307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7288    1.1169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7056   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4120   -0.3747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2945    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    1.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    2.7154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8467   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5987    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9222    3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    4.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337    0.4061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700    0.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.6787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164   -0.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    1.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -1.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -0.7715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -2.0796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9379   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3397    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    2.2161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -1.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -1.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8535   -0.6315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    2.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -3.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -2.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817    1.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835    1.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835    2.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8817    3.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2218    3.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    3.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6226    2.6558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    0.7553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -4.2723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    4.5761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001    0.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  6  0  0  0
  1 73  1  0  0  0  0
 22  2  1  6  0  0  0
  2 77  1  0  0  0  0
  3 28  1  0  0  0  0
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  4 81  1  0  0  0  0
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  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  1  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 26  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  2  0  0  0  0
 15 22  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 25  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 24  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 48  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  1  0  0  0  0
 19 33  1  1  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 32  1  0  0  0  0
 27 34  1  1  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 35  2  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133562595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
972

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAFgAAJAAPIyPCPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aS,6aS,6bR,9R,10S,11R,12aR)-10,11-dihydroxy-1,6a,6b,9,12a-pentamethyl-2-methylene-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/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21?,22?,23?,24+,26-,27-,28+,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FFMVHFPLIIYYNC-ZFHJHZFXSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
486.33452456

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O5

> <PUBCHEM_MOLECULAR_WEIGHT>
486.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2C3=CCC4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CCC5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.33452456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
21  1  6
10  13  3
12  29  5
18  14  3
19  33  5
22  2  6
27  34  5
6  20  5
7  23  5
8  16  3
9  26  6

$$$$
