
  Mrv0541 02231218192D          

 21 24  0  0  1  0            999 V2000
   12.3074  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3690   -8.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3437  -12.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9827  -11.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3046  -10.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6761   -9.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9464   -9.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6684  -10.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5854   -9.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9333  -12.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5723  -11.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1618  -12.0870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8502  -10.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4892  -10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0788  -10.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0903   -9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4399  -11.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3568   -9.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5229  -12.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2160   -8.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 19  2  1  1  0  0  0
  3 12  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB00077

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@]34C)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14?,15?,16?,18-,19-/m0/s1

> <INCHI_KEY>
FMGSKLZLMKYGDP-INNQQZFDSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20426568673911

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957705855663583

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dhea - dehydroepiandrosterone

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB00077

> <GENERIC_NAME>
Dehydroepiandrosterone

> <SYNONYMS>
(+)-Dehydroisoandrosterone; (3-beta)-3-Hydroxyandrost-5-en-17-one; (3beta)-3-hydroxy-Androst-5-en-17-one; (3beta,16alpha)-3,16-dihydroxy-androst-5-en-17-one; 17-Chetovis; 17-Hormoforin; 3-beta-Hydroxy-5-androsten-17-one; 3-beta-Hydroxyandrost-5-en-17-one; 3b-Hydroxy-D5-androsten-17-one; 3b-Hydroxyandrost-5-en-17-one; 3beta-hydroxy-5-androsten-17-one; 3beta-hydroxy-Androst-5-en-17-one; 3beta-Hydroxy-D5-androsten-17-one; 3beta-Hydroxyandrost-5-en-17-one; 5,6-Dehydroisoandrosterone; 5,6-Didehydroisoandrosterone; 5-Androsten-3-beta-ol-17-one; 5-Androsten-3b-ol-17-one; 5-Androsten-3beta-ol-17-one; 5-Dehydro-Epiandrosterone; 5-Dehydroepiandrosterone; Andrestenol; Androst-5-ene-3b-ol-17-one; Androst-5-ene-3beta-ol-17-one; Androsten-3beta-ol-17-one; Androstenolone; Astenile; D5-Androsten-3b-ol-17-one; D5-Androsten-3beta-ol-17-one; Deandros; Dehydro-epi-androsterone; Dehydroepiandrosterone; Dehydroisoandrosterone; Diandron; Diandrone; Hydroxyandrostenone; Prasterona; Prasterone; Prasteronum; Prestara; Psicosterone; trans-Dehydroandrosterone

$$$$
