[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
Basic information
- CAS
3752-56-5- Standard SMILES
C[C@H](CCCOS(C)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(C)(=O)=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
BPEDHERWENDULB-MPCGXDHWSA-N- Molecular formula
- C26H46O6S2
- Average molar mass
- 518.8 g/mol
- Monoisotopic mass
- 518.27358153
Names & identifiers
- Preferred name
- [(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
- IUPAC
- [(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonate
Names & synonyms
3752-56-5NSC67657[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] methanesulfonateCHEMBL1968145DTXSID30958606NSC-67657Cholane-3,24-diyl dimethanesulfonate3alpha,5beta-Cholane-3,24-diyl dimethanesulfonate(3R,9S,10R,13S)-10,13-dimethyl-17-((R)-5-(methylsulfonyloxy)pentan-2-yl)hexadeca-hydro-1H-cyclopenta[a]phenanthren-3-yl methanesulfonate
Database identifiers
- CAS
3752-56-5- PubChem CID
- 249374
- DTXSID
DTXSID30958606- ChEMBL
CHEMBL1968145
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 935
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Compound notes
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