Mrv0541 02241215522D          

 36 41  0  0  1  0            999 V2000
   10.1968   -2.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7119   -3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272   -3.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2128   -3.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2128   -4.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -4.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0694   -4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -4.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6404   -4.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549   -3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694   -3.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -3.4874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7838   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -3.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4983   -2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272   -2.2499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0135   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7119   -1.9950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1968   -1.3276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9418   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -1.5825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8952   -0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5626   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3163   -0.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9837   -0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -2.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -3.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2128   -2.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9272   -3.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6093   -3.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  1  0  0  0
 23 30  1  0  0  0  0
  1 30  1  0  0  0  0
  7 31  1  6  0  0  0
 15 32  1  6  0  0  0
  4 33  1  1  0  0  0
  3 34  1  6  0  0  0
 20 35  1  6  0  0  0
  1 36  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB012684

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[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/C27H44O3/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/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-MFRNJXNGSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96609623843765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.332884935333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752133131748

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.41590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigogenin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012684

> <GENERIC_NAME>
Tigogenin

$$$$