Mrv0541 02241220122D          

 37 40  0  0  0  0            999 V2000
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   -2.0363   -1.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3218   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -2.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1071   -0.8222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1071   -2.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -1.2347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8216    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360    0.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5360   -0.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3207   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7508   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8216   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0351    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7496    1.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    1.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1785    1.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    0.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
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 30 32  1  0  0  0  0
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 28 36  1  1  0  0  0
 29 37  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM028094

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

> <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-BFYSZXNBSA-N

> <FORMULA>
C28H50O4

> <MOLECULAR_WEIGHT>
450.6942

> <EXACT_MASS>
450.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.880082475342306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,5S,7S,10R,11S,14R,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>
6-deoxocastasterone

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Deoxocastasterone

> <CAS>
87833-54-3

$$$$