Basic information
- CAS
96969-35-6- Standard SMILES
CC[O-].Cc1ccc(Nc2[nH+]c([C@@]3(O)CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)cs2)cc1- InChIKey
BSBBHTDOFYXMAP-BCGGSMDTSA-O- Molecular formula
- C31H44N2O3S
- Average molar mass
- 524.8 g/mol
- Monoisotopic mass
- 524.30726444
Names & identifiers
- Preferred name
- Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(p-toluidino)-4-thiazolyl)-, ethanolate
- IUPAC
- (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylanilino)-1,3-thiazol-3-ium-4-yl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol;ethanolate
Names & synonyms
Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(p-toluidino)-4-thiazolyl)-, ethanolate96969-35-6RefChem:107697617-beta-(2-(p-Toluidino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol ethanolate
Database identifiers
- CAS
96969-35-6- PubChem CID
- 57149
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 815
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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