Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(methylamino)-4-thiazolyl)-, monohydrate
Basic information
- CAS
95671-15-1- Standard SMILES
CNc1nc([C@@]2(O)CC[C@H]3[C@@H]4CCC5=C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cs1.O- InChIKey
KNAYCVWNRFOTMP-SEWWNTSASA-N- Molecular formula
- C23H36N2O3S
- Average molar mass
- 420.6 g/mol
- Monoisotopic mass
- 420.24466419
Names & identifiers
- Preferred name
- Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(methylamino)-4-thiazolyl)-, monohydrate
- IUPAC
- (3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(methylamino)-1,3-thiazol-4-yl]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol;hydrate
Names & synonyms
Androst-4-ene-3-beta,17-alpha-diol, 17-beta-(2-(methylamino)-4-thiazolyl)-, monohydrate95671-15-117-beta-(2-(Methylamino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol monohydrateRefChem:319539DTXSID2091487717-[2-(Methylimino)-2,3-dihydro-1,3-thiazol-4-yl]androst-4-ene-3,17-diol--water (1/1)17beta-[2-(Methylimino)-2,3-dihydro-1,3-thiazol-4-yl]androst-4-ene-3beta,17alpha-diol--water (1/1)
Database identifiers
- CAS
95671-15-1- PubChem CID
- 56960
- DTXSID
DTXSID20914877
Properties
Computed structural properties
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 671
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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