Mrv0541 02231219572D          

 24 27  0  0  1  0            999 V2000
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   19.1769  -14.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6257  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6257  -12.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -13.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1970  -13.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9113  -11.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -11.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1970  -12.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4062  -13.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4463  -13.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8878  -12.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9246  -14.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6031  -11.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4396  -14.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6817  -13.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1838  -14.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6680  -14.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8998  -13.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8929  -14.3387    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9705  -13.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3636  -13.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7816  -12.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4598  -12.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  6  0  0  0
  4  7  1  0  0  0  0
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  5 22  1  1  0  0  0
  6  9  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 13 17  1  0  0  0  0
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 15 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035682

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CC[C@H](O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,12-17,19-20H,3-10H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1

> <INCHI_KEY>
VVUQRXPUVKXAIO-XFUVECHXSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.33529425093513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.4981302296666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377698803650205

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22693865327216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7654641939741446

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
81.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estr-5-ene-3b,17b-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
19-Nor-5-androstenediol

> <CAS>
25975-59-1

$$$$