Basic information
- CAS
3735-85-1- Standard SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)COc2ccc(OC)cc2)[C@@H]1OC- InChIKey
KFDDPVMIQMFHBI-JLIPXIIDSA-N- Molecular formula
- C32H38N2O8
- Average molar mass
- 578.7 g/mol
- Monoisotopic mass
- 578.26281617
Names & identifiers
- Preferred name
- Mefeserpine
- IUPAC
- methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[2-(4-methoxyphenoxy)acetyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
- English name
- Mefeserpine
- Molecular formula
- C32H38N2O8
- Molecular weight
- 578.65
Names & synonyms
MefeserpineMefeserpina3735-85-1MethoxyphenoserpineMefeserpine [INN]MefeserpinumDTXSID0046721UNII-42EL4L295A42EL4L295ADTXCID8026721Methyl 18-O-((p-methoxyphenoxy)acetyl)reserpatReserpic acid, methyl ester, (p-methoxyphenoxy)acetate
Show more names
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[2-(4-methoxyphenoxy)acetyl]oxy]-, methyl ester, (3β,16β,17α,18β,20α)-
Methyl reserpate ester of (p-methoxyphenoxy)acetic acid3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, (p-methoxyphenoxy)acetate (ester)Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(((4-methoxyphenoxy)acetyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-METHOXYFENOSERPINRefChem:156252methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[2-(4-methoxyphenoxy)acetyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateNCGC00167569-01orb1696165
Database identifiers
- CAS
3735-85-1- PubChem CID
- 3045407
- DTXSID
DTXSID0046721- ChEMBL
CHEMBL3184846- UNII
- 42EL4L295A
- Nikkaji
- J2.390.082C
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 943
Physicochemical properties
- Melting point
- 216 · 216-218 °C(Solv: acetone (67-64-1); ethyl ether (60-29-7))
- Boiling point
- 710 · 710.0±60.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 18.11 · 18.11±0.70(Predicted)
- FDA UNII
- 42 EL4L295A · 42EL4L295A
Chemistry & industry
Suppliers3 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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