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)CSC#N)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1- InChIKey
QQVVHVOYABOLMH-JDOQEMNXSA-N- Molecular formula
- C28H42N2O4S
- Average molar mass
- 502.7 g/mol
Names & identifiers
- Preferred name
- (2beta,3alpha,5alpha)-3-Hydroxy-2-(2,2-dimethyl-4-morpholinyl)-21-thiocyanatopregnane-11,20-dione
- 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] thiocyanate
Names & synonyms
SCHEMBL8751140CHEMBL1790275QQVVHVOYABOLMH-JDOQEMNXSA-N(2beta,3alpha,5alpha)-3-hydroxy-2-(2,2-dimethyl-4-morpholinyl)-21-thiocyanatopregnane-11,20-dione
Database identifiers
- PubChem CID
- 10696819
- ChEMBL
CHEMBL1790275
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 929
Related reactions
1 records
Compound notes
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