Mrv0541 05061312442D          

 32 35  0  0  0  0            999 V2000
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    2.4036   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -6.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -6.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055   -7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096   -5.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3436   -6.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5715   -6.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8326   -6.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
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 32 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034624

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3

> <INCHI_KEY>
SVBMASFUJDIDJC-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.42710506238984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.784023192666669

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.079935513869657

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655641230567355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
126.83129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Dehydroteasterone

> <CAS>
124853-28-7

$$$$