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6859-01-4 molecular structure
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methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate

ChemBase ID: 306231
Molecular Formular: C22H28N2O4
Molecular Mass: 384.46872
Monoisotopic Mass: 384.20490739
SMILES and InChIs

SMILES:
c1ccc2c(c1)[C@@]1(C(=O)N2)CCN2[C@H]1C[C@@H]([C@H](C2)CC)/C(=C\OC)/C(=O)OC
Canonical SMILES:
CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=O)Nc2c1cccc2)/C(=O)OC
InChI:
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
InChIKey:
DAXYUDFNWXHGBE-VKCGGMIFSA-N

Cite this record

CBID:306231 http://www.chembase.cn/molecule-306231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
IUPAC Traditional name
methyl (2E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-3',5',6',7',8',8'a-hexahydro-1H,2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoate
Synonyms
Isorhynchophylline
CAS Number
6859-01-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03012
Data Source Data ID Price
BioBioPha
BBP03012 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.167024  H Acceptors
H Donor LogD (pH = 5.5) -0.883618 
LogD (pH = 7.4) -0.48811  Log P 2.609464 
Molar Refractivity 108.006 cm3 Polarizability 41.54721 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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