Basic information
- CAS
50588-47-1- Standard SMILES
C[C@]12C[C@H](O)[C@@H](N)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
QPRBHGIRKWZUFJ-PPMYXAGCSA-N- Molecular formula
- C19H31NO2
- Average molar mass
- 305.5 g/mol
- Monoisotopic mass
- 305.23547923
Overview
Amafolone is an androstanoid.
Names & identifiers
- Preferred name
- Amafolone
- IUPAC
- (2S,3S,5S,8R,9S,10S,13S,14S)-3-amino-2-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
- English name
- Amafolone
- Molecular formula
- C19H31NO2
- Molecular weight
- 305.46
Names & synonyms
Amafolone50588-47-1AmafolonaAmafolonumN8Y78OKP8DDTXSID90198607Org-60013 alpha-amino-5 alpha-androstan-2 beta-ol-17-one.HClamafaloneRefChem:111812DTXCID10121098(2 beta,3 alpha,5 alpha)-3-amino-2-hydroxyandrostan-17-one, hydrochloride
Show more names
3α-Amino-2β-hydroxy-5α-androstan-17-oneAndrostan-17-one, 3-amino-2-hydroxy-, (2β,3α,5α)-
(2S,3S,5S,8R,9S,10S,13S,14S)-3-amino-2-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one3alpha-Amino-2beta-hydroxy-5alpha-androstan-17-one(2beta,3alpha,5alpha)-3-Amino-2-hydroxyandrostan-17-one, hydrochlorideAmafolone [INN:BAN]Amafolonum [INN-Latin]Amafolona [INN-Spanish]UNII-N8Y78OKP8DAMAFOLONE [INN]
Database identifiers
- CAS
50588-47-1- PubChem CID
- 40112
- DTXSID
DTXSID90198607- ChEMBL
CHEMBL2106671- ChEBI
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 492
Physicochemical properties
- Boiling point
- 440.931 · 440.931±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.11 · 1.110±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.954 · 14.954±0.70(predicted)
- FDA UNII
- 8 Y78OKP8D · N8Y78OKP8D
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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