Mrv0541 02241212152D          

 33 36  0  0  0  0            999 V2000
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   -2.3055   -3.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3055   -3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5911   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -3.8304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8766   -3.0053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1621   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1621   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -1.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0514   -1.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -0.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1134   -0.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7544   -0.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    0.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8766   -4.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2941   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
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  5 29  1  6  0  0  0
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  2 31  1  6  0  0  0
 26 32  1  0  0  0  0
 14 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM023711

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,24+,25+,26+,27+,28-/m0/s1

> <INCHI_KEY>
VXBLCLVRWCLEOX-PESMJTJASA-N

> <FORMULA>
C28H50O4

> <MOLECULAR_WEIGHT>
450.6942

> <EXACT_MASS>
450.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.757041643769476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.424869327333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.056499775141976

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.457880230015501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
128.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7S,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-epi-6-Deoxocastasterone

$$$$