10115
  -OEChem-05102419312D

 82 86  0     1  0  0  0  0  0999 V2000
    6.5251    0.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6591   -0.3489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5251    1.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7931    0.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4191    1.6858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8831   -0.3557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3252    1.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8751   -1.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4191   -0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    1.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0875    1.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6292    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019   -1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5492    2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    0.7318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2847   -1.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3900   -1.2938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.9866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -3.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -3.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -3.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1943    2.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1401    2.8881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2650    2.8340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  6  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  6  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  1  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  6  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 26  1  6  0  0  0
 14 45  1  0  0  0  0
 15 21  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 25  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-isopropyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,3<I>a</I><I>S</I>,5<I>a</I><I>R</I>,5<I>b</I><I>R</I>,7<I>a</I><I>S</I>,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>,13<I>a</I><I>R</I>,13<I>b</I><I>S</I>)-5<I>a</I>,5<I>b</I>,8,8,11<I>a</I>,13<I>b</I>-hexamethyl-3-propan-2-yl-1,2,3,3<I>a</I>,4,5,6,7,7<I>a</I>,9,10,11,11<I>b</I>,12,13,13<I>a</I>-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_NAME>
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-isopropyl-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZRLNBWWGLOPJIC-PYQRSULMSA-N

> <PUBCHEM_XLOGP3_AA>
11.5

> <PUBCHEM_EXACT_MASS>
412.406901659

> <PUBCHEM_MOLECULAR_FORMULA>
C30H52

> <PUBCHEM_MOLECULAR_WEIGHT>
412.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.406901659

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1  18  6
14  26  6
2  19  5
3  31  5
4  32  6
5  22  6
6  23  5
7  33  5
8  34  6

$$$$