Yohimban-16-carboxylic acid, 10-fluoro-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3I(2),16I(2),17I+/-,18I(2),20I+/-)-

HCID 165367013

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Basic information

CAS: 3873-80-1
Standard SMILES: COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccc(F)cc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: FOYVPMWYNOWCTA-RWZVGCGMSA-N
Molecular formula: C32H37FN2O8
Average molar mass: 596.6 g/mol
Monoisotopic mass: 596.2533943

Names & identifiers

Preferred name: Yohimban-16-carboxylic acid, 10-fluoro-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3I(2),16I(2),17I+/-,18I(2),20I+/-)-
IUPAC: methyl (1R,15S,17R,18R,19S,20S)-7-fluoro-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Names & synonyms

DTXSID0011047463873-80-1Yohimban-16-carboxylic acid, 10-fluoro-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3I(2),16I(2),17I+/-,18I(2),20I+/-)-

Database identifiers

CAS: 3873-80-1
PubChem CID: 165367013
DTXSID: DTXSID001104746

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 43
Formal charge: 0
Complexity: 990

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