Mrv1652308211922072D          

 35 40  0  0  1  0            999 V2000
   16.5690  -15.8065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3418  -16.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0628  -15.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0669  -15.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3423  -14.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581  -15.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6624  -14.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9374  -17.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384  -18.5411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6508  -18.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6491  -17.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -17.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3634  -18.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0748  -18.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7890  -18.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711  -17.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7890  -17.7123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7862  -16.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0666  -16.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5041  -16.4717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5018  -17.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2899  -17.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2939  -16.2176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7781  -16.8894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7830  -15.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5655  -16.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533  -16.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4980  -15.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825  -16.8843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4962  -18.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2221  -16.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7857  -17.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5303  -14.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249  -18.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670  -18.1223    0.0000 H   0  0  0  0  0  0  0  0  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
  4  7  1  6  0  0  0
  1  2  1  1  0  0  0
  1  6  1  6  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 20  1  0  0  0  0
 23 24  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 24 26  1  0  0  0  0
  1 25  1  0  0  0  0
 25 23  1  0  0  0  0
  1 26  1  0  0  0  0
 12 27  1  1  0  0  0
  8  9  1  0  0  0  0
 20 28  1  1  0  0  0
 12 16  1  0  0  0  0
 17 29  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 21 30  1  6  0  0  0
 15 17  1  0  0  0  0
 23 31  1  6  0  0  0
 16 17  1  0  0  0  0
 24 32  1  6  0  0  0
 25 33  1  6  0  0  0
  9 34  1  1  0  0  0
 16 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012734

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
WQLVFSAGQJTQCK-VKROHFNGSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.68247270493238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.927305454

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3962771891939112

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
120.2659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012734

> <GENERIC_NAME>
Diosgenin

$$$$