Mrv1652303182019222D          

 29 32  0  0  0  0            999 V2000
10001.434410000.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.721010001.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.296010000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2980 9999.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1608 9997.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0097 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7210 9999.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.4344 9998.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9999.2971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.2957 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2957 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0102 9997.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7247 9998.8846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.721710000.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.007210000.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5863 9999.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8718 9998.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5863 9997.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.436210000.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.4362 9999.3042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2208 9999.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7057 9999.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.223210001.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.220910000.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.509810001.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.938810001.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.652110001.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19  5  2  0  0  0  0
 16  9  1  0  0  0  0
  9  6  1  6  0  0  0
 14  7  1  1  0  0  0
 20 11  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 10  4  1  1  0  0  0
 26 25  1  1  0  0  0
 26 21  1  0  0  0  0
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 25 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 22  8  1  6  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000037

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/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/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
PQSUYGKTWSAVDQ-ZVIOFETBSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.444

> <EXACT_MASS>
360.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82254937338408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.0556679043333337

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.908897015931615

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819593245483667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8521769120155946

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
96.79179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000037

> <GENERIC_NAME>
Aldosterone

> <SYNONYMS>
(+)-Aldosterone; (11b)-11,21-dihydroxy-3,20-dioxo-pregn-4-en-18-al; (11beta)-11,21-dihydroxy-3,20-dioxo-Pregn-4-en-18-al; 11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al; 11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehyde; 11b,21-dihydroxy-3,20-dioxo-pregn-4-en-18-al; 11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al; 11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al; 11beta,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-al; 11beta,21-Dihydroxypregn-4-ene-3,18,20-trione; 18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dione; 18-Oxocorticosterone; Aldocorten; Aldocortene; Aldocortin; aldosterone; Aldosteronum; d-Aldosterone; delta-Aldosterone; Electrocortin; Elektrocortin; Reichstein X

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