Basic information
- Standard SMILES
CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC- InChIKey
ZCDNRPPFBQDQHR-UHFFFAOYSA-N- Molecular formula
- C35H42N2O11
- Average molar mass
- 666.7 g/mol
- Monoisotopic mass
- 666.27886016
Overview
17-[(4-ethoxycarbonyloxy-3,5-dimethoxyphenyl)-oxomethoxy]-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester is a yohimban alkaloid.
Names & identifiers
- Preferred name
- Methyl reserpate, 4-ethoxycarbonyl-3,5-dimethoxybenzoic acid ester
- IUPAC
- methyl 17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Names & synonyms
Methyl reserpate, 4-ethoxycarbonyl-3,5-dimethoxybenzoic acid estermethyl 17-(4-ethoxycarbonyloxy-3,5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateSeniraminNSC 77030Prestwick0_000564Prestwick1_000564Prestwick2_000564Syrosingopine (SU 3118)SCHEMBL219706SPBio_002567CHEMBL4758426CHEBI:95130
Show more names
DTXSID60859132Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ethyl carbonate, ester with methyl reserpateReserpic acid, methyl ester, ester with 4-hydroxy-3,5-dimethoxybenzoic acid ethyl carbonateZCDNRPPFBQDQHR-UHFFFAOYSA-NHMS1569B10HMS3370A20Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate 4-hydroxyMethyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate 4-hydroxy
Database identifiers
- PubChem CID
- 5367
- DTXSID
DTXSID60859132- ChEMBL
CHEMBL4758426- ChEBI
CHEBI:95130- Nikkaji
- J23.903H
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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