Mrv0541 02231218332D          

 36 39  0  0  1  0            999 V2000
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   11.7619  -10.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5074   -9.3212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468  -11.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099   -7.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5829   -5.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0339   -4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9426   -9.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3942   -8.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4724   -9.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9628   -9.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6031   -9.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325   -9.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7686   -7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705  -11.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985  -11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7914   -8.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5242   -5.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2972   -7.8449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9999  -10.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5721  -10.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0528   -6.4371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0130   -8.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1883   -9.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7604   -9.6154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4279  -10.8789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5208   -8.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4589  -10.0545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8084   -5.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310  -10.0008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2193   -8.8447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8426  -11.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8656   -6.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264  -11.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5518   -7.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0926   -4.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 29  1  0  0  0  0
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 28  3  1  1  0  0  0
 25  2  1  6  0  0  0
 11  1  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022068

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C1CC([C@@H](C)C[C@H](O)CC(C)(C)O)[C@]2(C)C1[C@]1([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O5/c1-15(10-18(29)14-25(2,3)32)19-6-7-20-24-21(13-23(31)27(19,20)5)26(4)9-8-17(28)11-16(26)12-22(24)30/h15-24,28-32H,6-14H2,1-5H3/t15-,16-,17+,18-,19?,20?,21-,22+,23-,24-,26-,27+/m0/s1

> <INCHI_KEY>
OXSBBBPDYVCAKC-CTSLUMRNSA-N

> <FORMULA>
C27H48O5

> <MOLECULAR_WEIGHT>
452.667

> <EXACT_MASS>
452.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.40520639004772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,15R,16S)-14-[(2S,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.048265429999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.645063029834372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929131741707618

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15943482452902014

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
126.33649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,15R,16S)-14-[(2S,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022068

> <GENERIC_NAME>
5b-Cholestane-3a,7a,12a,23S,25-pentol

$$$$