12308619
  -OEChem-04292400202D

 84 88  0     1  0  0  0  0  0999 V2000
    2.8641   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.1511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2572    0.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1511    1.6858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0572    1.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3912   -0.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1511   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8195    1.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0572    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3912    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -0.3557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3902    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7996    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6228    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1176    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9254    2.0365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2053    2.3580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8772    2.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6372   -0.8489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572   -1.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5358    0.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -0.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -3.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -3.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9263    2.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8722    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3147    0.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7054    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4643   -1.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25  1  1  1  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
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  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6 13  1  0  0  0  0
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  6 34  1  6  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  6  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 41  1  0  0  0  0
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 15 22  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
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 19 55  1  0  0  0  0
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 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12308619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDAAAAAGgAAAAAADxSggAICAAAABACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3-isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,3<I>a</I><I>R</I>,5<I>a</I><I>R</I>,5<I>b</I><I>R</I>,7<I>a</I><I>R</I>,9<I>S</I>,11<I>a</I><I>S</I>,13<I>a</I><I>S</I>,13<I>b</I><I>R</I>)-9-methoxy-3<I>a</I>,5<I>a</I>,8,8,11<I>a</I>,13<I>a</I>-hexamethyl-3-propan-2-yl-1,2,3,4,5,5<I>b</I>,6,7,7<I>a</I>,9,10,11,13,13<I>b</I>-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_NAME>
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3-isopropyl-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MRNPHCMRIQYRFU-KXUMSINMSA-N

> <PUBCHEM_XLOGP3_AA>
9.5

> <PUBCHEM_EXACT_MASS>
440.401816278

> <PUBCHEM_MOLECULAR_FORMULA>
C31H52O

> <PUBCHEM_MOLECULAR_WEIGHT>
440.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.401816278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
25  1  5
12  26  5
15  46  6
2  17  6
3  18  5
4  33  5
5  21  6
6  34  6
8  23  6

$$$$
