Mrv0541 02231219512D          

 26 29  0  0  1  0            999 V2000
   20.5506  -24.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -23.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8268  -23.1784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1124  -22.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5414  -22.7659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5414  -21.9409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.3616  -23.1840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.3550  -24.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3220  -21.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1124  -21.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8268  -21.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8401  -24.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3220  -23.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0993  -24.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8035  -22.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5970  -22.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5833  -24.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5414  -21.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3680  -22.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8150  -23.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8080  -24.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782  -20.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3855  -20.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4010  -23.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6839  -22.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6112  -23.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  1  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  6  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  1  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004025

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2CC(O)(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,22-23H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19+,20-/m0/s1

> <INCHI_KEY>
JBSVQUOGNMYMSF-CIQUAOMQSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.582185611635666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,5-diol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.519068685666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949733560866882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.029401885146436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9664690953335233

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.95339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5b-pregnane-3a,20a-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004025

> <GENERIC_NAME>
Pregnanediol

> <SYNONYMS>
(3a,5b,20S)-Pregnane-3,20-diol; 3a,20a-Dihydroxy-5b-pregnane; 5b-Pregnane-3a,20a-diol; 5beta-Pregnane-3alpha,20 alpha-diol; Pregnandiol; Pregnanediol

$$$$