Mrv0541 02231220502D          

 26 29  0  0  1  0            999 V2000
   11.9466   -6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8199   -5.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9013   -8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -8.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -7.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9333   -7.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2862   -7.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3354   -6.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -9.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2673   -5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1270   -5.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1429   -8.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7240   -8.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4636   -7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1239   -7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6069   -6.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3176   -5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7051   -7.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -7.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0258   -6.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7745   -5.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3933   -6.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0637   -9.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485   -6.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0513   -4.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4921   -5.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 18  1  0  0  0  0
 21 17  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024064

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CC(O)C3C(CC=C4CC(O)CCC34C)C1CC[C@]2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3,13-16,18,22-24,26H,4-11H2,1-2H3/t13?,14?,15?,16?,18?,19?,20?,21-/m0/s1

> <INCHI_KEY>
HAFVWTUQBYRPOB-QGGNSXJXSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06494308664199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(14R)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.7079204866666665

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.865201714831528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584710889744635

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397244126160766

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
98.45139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-[(14R)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024064

> <GENERIC_NAME>
11beta,17alpha,21-Trihydroxypreg-nenolone

$$$$