16,18-Reserpinediol
Basic information
- CAS
482-98-4- Standard SMILES
COc1ccc2c3c([nH]c2c1)[C@H]1C[C@H]2[C@H](C[C@@H](O)[C@H](OC)[C@H]2CO)CN1CC3- InChIKey
YCLAQLTVHNAEEQ-UALTWCDSSA-N- Molecular formula
- C22H30N2O4
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.22055744
Overview
structure given in first source
Names & identifiers
- Preferred name
- 16,18-Reserpinediol
- IUPAC
- (1R,15S,17R,18R,19R,20S)-19-(hydroxymethyl)-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-17-ol
- English name
- 16,18-reserpinediol
- Molecular formula
- C22H30N2O4
- Molecular weight
- 386.49
Names & synonyms
ReserpinediolReserpic alcohol16,18-Reserpinediol482-98-4NSC-8013735V6VB7FYZRefChem:78946NSC 80137Yohimban-16-methanol, 18-hydroxy-11,17-dimethoxy-, (3beta,16beta,17alpha,18beta,20alpha)-MLS000736869CHEMBL4296913DTXSID80964030
Show more names
(3β,20α)-18β-Hydroxy-11,17α-dimethoxyyohimban-16β-methanolYohimban-16-methanol, 18-hydroxy-11,17-dimethoxy-, (3β,16β,17α,18β,20α)- (9CI)
NSC8013716-(Hydroxymethyl)-11,17-dimethoxyyohimban-18-ol16beta-(Hydroxymethyl)-11,17alpha-dimethoxy-3beta,20alpha-yohimban-18beta-ol(1R,15S,17R,18R,19R,20S)-19-(hydroxymethyl)-6,18-dimethoxy-3,13-diazapentacyclo[11.8.0.0{2,10}.0{4,9}.0{15,20}]henicosa-2(10),4(9),5,7-tetraen-17-olBenz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, hydrate
Database identifiers
- CAS
482-98-4- PubChem CID
- 254993
- DTXSID
DTXSID80964030- ChEMBL
CHEMBL4296913- UNII
- 35V6VB7FYZ
- Nikkaji
- J39.784I
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 78 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 563
Physicochemical properties
- Melting point
- 216 · 216-217 °C
- Boiling point
- 597.021 · 597.021±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.324 · 1.324±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.305 · 14.305±0.60(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…