Mrv0541 02231219572D          

 25 28  0  0  1  0            999 V2000
   27.5656  -20.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5844  -17.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0987  -20.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1188  -19.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8331  -19.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.5476  -19.1080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.5476  -18.2830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3681  -19.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1188  -18.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8331  -17.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8464  -20.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3281  -19.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3614  -20.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6035  -19.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3281  -18.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8095  -18.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1056  -20.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5476  -17.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3745  -18.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5898  -20.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8216  -19.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8147  -20.3912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.6903  -18.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3397  -19.9587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7752  -19.7642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2 15  2  0  0  0  0
 22  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004611

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1

> <INCHI_KEY>
OLPSAOWBSPXZEA-JIEICEMKSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.4238

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77649648584605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10R,11S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.2088477183333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.25349888537043

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20423342151809

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087658381000774

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.0974

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7β-oh-dhea

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004611

> <GENERIC_NAME>
7a-Hydroxydehydroepiandrosterone

> <SYNONYMS>
(-)-7a-Hydroxydehydroepiandrosterone; (3b,7a)-3,7-dihydroxy-Androst-5-en-17-one; 3b,7a-Dihydroxy-5-androsten-17-one; 3b,7a-Dihydroxy-5-androstene-17-one; 3b,7a-dihydroxy-Androst-5-en-17-one; 7-a-OH-DHEA; 7-alpha-OH-DHEA; 7a-Hydroxy-DHEA; 7a-Hydroxydehydroisoandrosterone

$$$$