Mrv1572001071617062D          

 36 41  0  0  1  0            999 V2000
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   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4289    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8979    0.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9280    2.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4130    3.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1976    3.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    3.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3410    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
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 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB001320

> <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+/m0/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-WWASVFFGSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.646

> <EXACT_MASS>
416.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.10491354941721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-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>
119.41590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sarsasapogenin

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001320

> <GENERIC_NAME>
Sarsasapogenin

$$$$