(2beta,3alpha,5alpha)-2-(2,2-Dimethyl-4-morpholinyl)-3-hydroxy-11,20-dioxopregnan-21-yl methanesulfonate
Basic information
- Standard SMILES
CC1(C)CN([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(=O)COS(C)(=O)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1- InChIKey
SUCBEQDWLIEMEH-JDOQEMNXSA-N- Molecular formula
- C28H45NO7S
- Average molar mass
- 539.7 g/mol
- Monoisotopic mass
- 539.29167395
Names & identifiers
- Preferred name
- (2beta,3alpha,5alpha)-2-(2,2-Dimethyl-4-morpholinyl)-3-hydroxy-11,20-dioxopregnan-21-yl methanesulfonate
- IUPAC
- [2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
Names & synonyms
SCHEMBL8751071DTXSID801029267Q7101730(2beta,3alpha,5alpha)-2-(2,2-Dimethyl-4-morpholinyl)-3-hydroxy-11,20-dioxopregnan-21-yl methanesulfonate[2-[(2S,3S,5S,8S,9S,10S,13S,14S,17S)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
Database identifiers
- PubChem CID
- 10697702
- DTXSID
DTXSID801029267
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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