130072
  -OEChem-04232403082D

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   10.5775    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455    3.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -1.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.7185    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.8228    0.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8228   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0628    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7977    1.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2945   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    0.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7288    2.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6726    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 80  1  0  0  0  0
 27  2  1  6  0  0  0
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 25 60  1  0  0  0  0
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 29 66  1  0  0  0  0
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 30 68  1  0  0  0  0
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 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
908

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEgAAIAAPKyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4<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>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-4,10-dihydroxy-1,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-2,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydro-1<I>H</I>-picene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4S,4aR,6aR,6aS,6bR,10S,12aR,14bR)-4,10-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20?,21+,22-,23-,24+,27-,28-,29+,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IWVWTVWLRSUYNC-ULUYBTNLSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
472.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CC(C2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.35526001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
22  1  5
12  39  6
14  30  5
27  2  6
23  33  5
28  34  6
5  20  5
6  35  6
7  24  5
8  25  6
9  13  3

$$$$
