Mrv0541 02241203482D          

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   19.2589   -8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2438   -6.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9008   -7.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6129   -8.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1549   -7.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB030538

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

> <INCHI_KEY>
UPEGTKGKNWDIAN-GYISYUOESA-N

> <FORMULA>
C28H48O2

> <MOLECULAR_WEIGHT>
416.6795

> <EXACT_MASS>
416.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
53.12281515360755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.0390821426666665

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.59369511512546

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750839275122246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325899108555157

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
126.65139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030538

> <GENERIC_NAME>
4α-hydroxymethyl-5α-cholesta-8-en-3β-ol

$$$$