343254
  -OEChem-04282423282D

 79 83  0     1  0  0  0  0  0999 V2000
   10.4586   -0.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7749    1.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.5917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750    0.2131    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.5917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -1.5985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    1.1636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.6473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9937    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2369    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4289    3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    4.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    2.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.8319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    2.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1516    3.9919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9187    4.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    2.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    2.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 64  1  0  0  0  0
  2 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  2  0  0  0  0
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  4 72  1  0  0  0  0
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  6  8  1  0  0  0  0
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  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  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 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 43  1  0  0  0  0
 16 23  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 32  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 71  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 73  1  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 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
343254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYIAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIACAAgIAAACAFAAEgAEBIAAQQCQAAFwAAIAQOKzPDPgAAAAAAAAADAAAQAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-isopropyl-2-methyl-furan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-propan-2-yl-3-furanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-propan-2-ylfuran-3-one

> <PUBCHEM_IUPAC_NAME>
2-(3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-5-propan-2-ylfuran-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-[4,4,9,13,14-pentamethyl-3,16-bis(oxidanyl)-11-oxidanylidene-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-propan-2-yl-furan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,16-dihydroxy-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-isopropyl-2-methyl-furan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O5/c1-16(2)20-13-23(33)30(8,35-20)25-19(31)14-27(5)21-11-9-17-18(10-12-22(32)26(17,3)4)29(21,7)24(34)15-28(25,27)6/h9,13,16,18-19,21-22,25,31-32H,10-12,14-15H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
NROSHSGZKWDRMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
484.31887450

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
484.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)O)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.31887450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
12  1  3
10  18  3
14  22  3
18  27  3
26  4  3
6  17  3
7  19  3
8  16  3
9  21  3

$$$$
