Yohimban-17-ol, 18-benzylidene-
Basic information
- CAS
28529-01-3- Standard SMILES
OC1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2C/C1=C/c1ccccc1- InChIKey
BRAKELMHNDSLJA-NUFGEUAZSA-N- Molecular formula
- C26H28N2O
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.22016352
Names & identifiers
- Preferred name
- Yohimban-17-ol, 18-benzylidene-
- IUPAC
- (1S,15R,17Z,20R)-17-benzylidene-3,11,12,14,15,16,18,19,20,21-decahydro-1H-yohimban-18-ol
- English name
- 18-Benzylideneyohimban-17-ol
- Molecular formula
- C26H28N2O
- Molecular weight
- 384.51
Names & synonyms
Yohimban-17-ol, 18-benzylidene-28529-01-3RefChem:110111018-Benzylideneyohimban-17-ol18-Benzylidene-17-hydroxyyohimbane
Database identifiers
- CAS
28529-01-3- PubChem CID
- 6444902
- Nikkaji
- J107.295A
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 39.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 626
Physicochemical properties
- Boiling point
- 609.398 · 609.398±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.276 · 1.276±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.556 · 14.556±0.20(predicted)
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Compound notes
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