Mrv0541 02231220512D          

 33 36  0  0  1  0            999 V2000
   15.3001   -5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001   -6.7324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0146   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0146   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -7.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -6.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1580   -5.9074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4436   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8725   -4.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1580   -4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1421   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6571   -4.4150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9112   -3.6330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2373   -2.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7154   -3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2655   -4.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0697   -3.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1652   -2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6198   -4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4239   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3657   -5.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7291   -5.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881   -7.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4692   -4.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1575   -5.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4436   -6.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8762   -6.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  1  0  0  0
 12 28  1  1  0  0  0
  2 29  1  1  0  0  0
 17 30  1  6  0  0  0
  9 31  1  1  0  0  0
 32 10  1  6  0  0  0
 33 11  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB024067

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C12CC[C@](O)([C@](C)(O)CCCC(C)C)[C@@]1(C)CCC1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22?,23?,24-,25-,26+,27+/m0/s1

> <INCHI_KEY>
PRZXKPDANWDCNC-IMVKCWHASA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49580713434745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.872243230666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.74664201282652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.251796168132813

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292632

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.59569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB024067

> <GENERIC_NAME>
17alpha,20alpha-Dihydroxycholesterol

$$$$