Basic information
- CAS
18904-54-6- Standard SMILES
C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC- InChIKey
TZUGIFAYWNNSAO-CPHCKLLXSA-N- Molecular formula
- C22H26N2O3
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.1943427
Overview
methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate has been reported in Uncaria sinensis, Uncaria tomentosa, and other organisms with data available.
Names & identifiers
- Preferred name
- methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
- IUPAC
- methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
- English name
- hirsuteine
- Molecular formula
- C22H26N2O3
- Molecular weight
- 366.46
Names & synonyms
methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoateSCHEMBL3084853AKOS037515116FS-8022(16E)-16,17,18,19-Tetradehydro-17-methoxycorynan-16-carboxylic acid methyl estermethyl (Z)-2-[(2S,3R,12bS)-3-vinyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxy-prop-2-enoatehirsuteineBrn 0096586(+)-Corynantheine17,18-Secoyohimban-16-carboxylic acid, 16,17,18,19-tetradehydro-17-methoxy-, methyl ester, (E)-Indolo[2,3-a]quinolizine-2-aceticacid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-a-(methoxymethylene)-, methyl ester, (aE,2S,3R,12bS)-Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-α-(methoxymethylene)-, methyl ester, (αE,2S,3R,12bS)-
Database identifiers
- CAS
18904-54-6- PubChem CID
- 3000320
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 604
Physicochemical properties
- Melting point
- 103 · 103-107°; mp 165-166°
- alpha
- 28 ° · D +28° (c = 1 in methanol)
- Boiling point
- 497.22 °C · 497.22°C (rough estimate)
- Density
- 1.1686 · 1.1686 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 18.03 · 18.03±0.60(Predicted)
- form
- Solid
- color
- White to yellow
- FDA UNII
- 105 K75L · ALO105K75L
Chemistry & industry
Applications
Uses(+)-Corynantheidine is an alkaloid obtained from bark of Pausinystalia yohimbe with immunosuppressive activity
Suppliers16 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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