Basic information
- Standard SMILES
C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCC3)C[C@@H]12- InChIKey
YKHDYPFPUAWBIW-QJRNWJQSSA-N- Molecular formula
- C27H46N2O3
- Average molar mass
- 446.7 g/mol
- Monoisotopic mass
- 446.35084333
Names & identifiers
- Preferred name
- 2beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diol
- IUPAC
- (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
DTXSID0011668312beta-(4-Morpholinyl)-16beta-(1-pyrrolidinyl)-5alpha-androstane-3alpha,17beta-diolRefChem:483978DTXCID801598266(2b,3a,5a,16b,17b)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diolRocuronium EP Impurity GMFCD09833551(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diolAndrostane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2beta,3alpha,5alpha,16beta,17beta)-YKHDYPFPUAWBIW-QJRNWJQSSA-N(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholino-16-(pyrrolidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diolSCHEMBL3454056
Show more names
C27H46N2O3Ammonium bromide intermediate LK-7AKOS015895261(2beta,3alpha,5alpha,16beta,17beta)-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diolIR178406SY033218CS-0198874F980026
Database identifiers
- CAS
119302-20-4- PubChem CID
- 16063873
- DTXSID
DTXSID001166831- UNII
- UX6KSG6C3A
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 56.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 692
Related reactions
6 records
Linked notes
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