Mrv0541 02231220502D          

 26 29  0  0  1  0            999 V2000
   19.2936  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2936  -11.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0080  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0080  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -11.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514  -10.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8659   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1514   -9.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4370   -9.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505  -10.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1355  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6505   -9.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9054   -8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3534   -7.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7125   -8.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9674   -7.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0103   -8.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3791   -8.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225   -9.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5790  -12.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7225  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  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
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
  2 25  1  6  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006753

> <DATABASE_NAME>
bmdb

> <SMILES>
CC12CC[C@@H](O)CC1CCC1C3CCC(C(=O)CO)C3(CC(O)C21)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/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/h11-17,19,22,24-25H,2-10H2,1H3/t12?,13-,14?,15?,16?,17?,19?,20?,21?/m1/s1

> <INCHI_KEY>
YWTDWORQGPLRLL-NDCWLUSSSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.44703455864888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.8940014376666665

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917982224952237

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.820478141986094

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569557732232616

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
96.99319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006753

> <GENERIC_NAME>
3a,11b,21-Trihydroxy-20-oxo-5b-pregnan-18-al

> <SYNONYMS>
3alpha,11beta,21-Trihydroxy-20-oxo-5beta-pregnan-18-al; Not Available

$$$$