Mrv1652303062020102D          

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 9998.950210000.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.948210001.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.088410001.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0884 9998.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10000.376510000.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6632 9998.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9491 9999.3788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 9999.6636 9998.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3781 9998.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.376410001.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10000.3764 9999.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.090910000.6257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0909 9999.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8755 9999.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.360410000.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.875510000.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10002.589210002.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000268

> <DATABASE_NAME>
bmdb

> <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+/m1/s1

> <INCHI_KEY>
RHQQHZQUAMFINJ-DTDWNVJFSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00202428128667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S,5R,7R,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]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>
77.75999999999999

> <JCHEM_REFRACTIVITY>
96.20139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S,5R,7R,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000268

> <GENERIC_NAME>
Tetrahydrocorticosterone

> <SYNONYMS>
(3a,5b,11b)-3,11,21-trihydroxy-Pregnan-20-one; 3a,11b,21-Trihydroxy-5b-pregnan-20-one; 3a,5b-Tetrahydrocorticosterone; 5b-Pregnane-3a,11b,21-triol-20-one; tetrahydro-Corticosterone; Tetrahydrocorticosterone

$$$$