3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane
Basic information
- CAS
133586-86-4- Standard SMILES
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4SC(=S)OC45C[C@@H](Cl)CC[C@]5(C)[C@H]3CC[C@]12C- InChIKey
IQDCFVGWNDARML-XJSUPXGWSA-N- Molecular formula
- C28H45ClOS2
- Average molar mass
- 497.2 g/mol
- Monoisotopic mass
- 496.2600361
Names & identifiers
- Preferred name
- 3-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane
- IUPAC
- (1S,2R,5S,11S,13S,14S,17R,18R)-5-chloro-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-oxa-10-thiapentacyclo[11.7.0.02,7.07,11.014,18]icosane-9-thione
Names & synonyms
BRN 4272702133586-86-43-beta-Chloro-5-alpha,6-alpha-(oxycarbonothioylthio)cholestane3beta-Chloro-5alpha-chloestano(6alpha,5-d)',3'-oxathiolane-2'-thione3-beta-Chloro-5-alpha-cholestano(6-alpha,5-d)',3'-oxathiolane-2'-thioneCholestane, 3-chloro-5,6-(oxycarbonothioylthio)-, (3-beta,5-alpha,6-alpha)-Cholestane, 3-chloro-5,6-(oxy(thioxomethylene)thio)-, (3-beta,5-alpha,6-alpha)-Cholestane, 3-chloro-5,6-(oxycarbonothioylthio)-, (3beta,5alpha,6alpha)-
Database identifiers
- CAS
133586-86-4- PubChem CID
- 197299
Properties
Computed structural properties
- XLogP
- 10.8
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 741
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