18-Hydroxycorticosterone .mol
  Mrv1652302121822582D          

 29 32  0  0  0  0            999 V2000
   -2.6388   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9335   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.6661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9731    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2099   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2190   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  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  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  0  0  0  0
 23 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4284

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
HFSXHZZDNDGLQN-ZVIOFETBSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76700665940721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7418204010000004

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715825962499885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799060379167592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7672247982276605

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.7747

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4284

> <NAME>
18-Hydroxycorticosterone

> <CAS>
561-65-9

> <SYNONYMS>
11b,18,21-Trihydroxy-pregn-4-ene-3,20-dione

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$