Mrv0541 02231220502D          

 30 33  0  0  1  0            999 V2000
   12.7427   -9.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0150   -7.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9095   -8.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3291   -8.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5510   -7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3818   -9.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0716   -8.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123   -7.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9584   -6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1714   -8.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8612   -7.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9552   -9.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306   -6.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4419   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7653   -5.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6450   -8.7506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2184   -8.8320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0246   -7.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7144   -7.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4362   -6.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2408   -6.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6460   -5.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878   -7.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5980   -7.9270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6674   -6.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0280   -5.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1049   -5.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286   -9.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5040   -6.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0600   -4.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 24  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  2  0  0  0  0
 16 24  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23  4  1  6  0  0  0
 19  3  1  6  0  0  0
 18  2  1  1  0  0  0
 16  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB024058

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC(C(=O)CO)C1(CC(O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C)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-SXWUTGHTSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.01219890863388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S)-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>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.99319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S)-5,17-dihydroxy-14-(2-hydroxyacetyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-15-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024058

> <GENERIC_NAME>
11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al

$$$$