Basic information
- CAS
5035-10-9- Standard SMILES
C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
FLEBIYNUTZNISZ-YZXCLFAISA-N- Molecular formula
- C21H35NO
- Average molar mass
- 317.5 g/mol
- Monoisotopic mass
- 317.27186474
Names & identifiers
- Preferred name
- Holafebrine
- IUPAC
- (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- English name
- (20S)-20-Aminopregn-5-en-3β-ol
- Molecular formula
- C21H35NO
- Molecular weight
- 317.52
Names & synonyms
HolafebrinePregn-5-en-3.beta.-ol, 20.alpha.-amino-5035-10-9Pregn-5-en-3-ol, 20-amino-, (3.beta.,20S)-RefChem:347829Pregn-5-en-3beta-ol, 20alpha-amino-Pregn-5-en-3-ol, 20-amino-, (3beta,20S)-FLEBIYNUTZNISZ-YZXCLFAISA-NCHEMBL2112761NSC267719(20S)-20-Aminopregn-5-en-3beta-ol20-Aminopregn-5-en-3-ol #
Show more names
(20S)-20-Aminopregn-5-en-3β-olPregn-5-en-3-ol, 20-amino-, (3β,20S)-
DTXSID80313221BDBM50407977NSC-267719(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olPregn-5-en-3-ol, (3.beta.,20S)-
Database identifiers
- CAS
5035-10-9- PubChem CID
- 320374
- DTXSID
DTXSID80313221- ChEMBL
CHEMBL2112761- Nikkaji
- J12.752C
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 514
Physicochemical properties
- Melting point
- 172 · 172-174 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 440.5 · 440.5±18.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 15.03 · 15.03±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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