(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.

Cholesterols and derivatives

Organic compounds

Lipids and lipid-like molecules

Steroids and steroid derivatives

Cholestane steroids

Calculated Property

kind Value Source
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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol ChemAxon
Traditional IUPAC Name 7 β-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
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon