5a-Tetrahydrocorticosterone.mol
  Mrv0541 02231218322D          

 29 32  0  0  0  0            999 V2000
   -2.3522   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0177    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  1  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
 19 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0086587

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
RHQQHZQUAMFINJ-NZTKVECHSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16321125147443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8609250909999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29639545517264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724749113215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2504199529494925

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.20139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allotetrahydrocorticosterone

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086587

> <GENERIC_NAME>
5a-Tetrahydrocorticosterone

$$$$