O-Cholan-24-yl S-methyl carbonodithioate
Basic information
- CAS
6215-69-6- Standard SMILES
CSC(=S)OCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
GTRLSBCDXSIBTA-WRPYGWGESA-N- Molecular formula
- C26H44OS2
- Average molar mass
- 436.8 g/mol
- Monoisotopic mass
- 436.28335837
Names & identifiers
- Preferred name
- O-Cholan-24-yl S-methyl carbonodithioate
- IUPAC
- O-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methylsulfanylmethanethioate
Names & synonyms
6215-69-6NSC88910O-Cholan-24-yl S-methyl carbonodithioateDTXSID80977741NSC-88910O-(5beta-Cholan-24-yl) S-methyl carbonodithioate
Database identifiers
- CAS
6215-69-6- PubChem CID
- 259207
- DTXSID
DTXSID80977741
Properties
Computed structural properties
- XLogP
- 10.3
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 591
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Related reactions
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Compound notes
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