Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04706"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the cholesterols and derivatives. These are compounds containing an hydroxylated chloestane moeity.
Cholesterols and Derivatives
Organic Compounds
Lipids
Steroids and Steroid Derivatives
Cholesterols and Derivatives
Hydroxysteroids
Cyclohexanols
Cyclic Alcohols and Derivatives
Polyamines
7-hydroxy-steroid
3-hydroxy-steroid
cyclohexanol
cyclic alcohol
secondary alcohol
polyamine
alcohol
logP
5.61
ALOGPS
logS
-5.9
ALOGPS
Water Solubility
4.76e-04 g/l
ALOGPS
logP
5.96
ChemAxon
IUPAC Name
(1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol
ChemAxon
Traditional IUPAC Name
7β-hydroxycholesterol
ChemAxon
Molecular Weight
402.6529
ChemAxon
Monoisotopic Weight
402.349780716
ChemAxon
SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChemAxon
Molecular Formula
C27H46O2
ChemAxon
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
ChemAxon
InChIKey
InChIKey=OYXZMSRRJOYLLO-KGZHIOMZSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
122.05
ChemAxon
Polarizability
51.11
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
18.2
ChemAxon
pKa (strongest basic)
-0.83
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
PubChem Compound
473141
PubChem Substance
46505045
ChemSpider
394
PDB
HCR
"
|
| rdf:type | |
| rdfs:label |
"(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object