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
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 3 1 1 0 0 0
17 18 1 0 0 0 0
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
26 24 1 0 0 0 0
25 28 1 0 0 0 0
25 27 2 0 0 0 0
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
$$$$