Mrv0541 02231220312D          

 25 28  0  0  1  0            999 V2000
   10.7891   -9.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7891  -10.4031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5035  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180  -10.4031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2180   -9.5781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5035   -9.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469  -10.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469   -9.5781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9325   -9.1656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3614   -9.1656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3614   -8.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6469   -7.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325   -8.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1461   -9.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6310   -8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1461   -8.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -10.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4010   -7.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325   -9.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180   -8.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469   -8.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477   -9.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238  -11.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
 12 19  1  1  0  0  0
 17 20  2  0  0  0  0
 10 21  1  6  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 11 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0005886

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12[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/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1

> <INCHI_KEY>
UOUIARGWRPHDBX-DHMVHTBWSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65389844431155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,7R,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4672374166666673

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.961848391949154

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.309468849649495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3512379990436725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.33379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,7R,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0005886

> <GENERIC_NAME>
19-Noretiocholanolone

> <SYNONYMS>
(3a,5b)-3-hydroxy-Estran-17-one; 19-Noretiocholan-3a-ol-17-one; 3a-hydroxy-5b-Estran-17-one; 5b-Estran-3a-ol-17-one

$$$$