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6202-22-8 molecular structure
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methyl 2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

ChemBase ID: 128418
Molecular Formular: C23H30N2O4
Molecular Mass: 398.4953
Monoisotopic Mass: 398.22055745
SMILES and InChIs

SMILES:
O=C(OC)/C(=C\OC)/[C@H]1C[C@H]2c3[nH]c4cccc(OC)c4c3CCN2C[C@H]1CC
Canonical SMILES:
CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)\C(=O)OC
InChI:
InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/t14-,16+,19+/m1/s1
InChIKey:
LELBFTMXCIIKKX-ALKREAHSSA-N

Cite this record

CBID:128418 http://www.chembase.cn/molecule-128418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
IUPAC Traditional name
methyl 2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Synonyms
Mitragynine
CAS Number
6202-22-8
PubChem SID
162222725
PubChem CID
15560578
3034396
CHEMBL
299031
Chemspider ID
2298865
Wikipedia Title
Mitragynine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.670277  H Acceptors
H Donor LogD (pH = 5.5) 1.4754633 
LogD (pH = 7.4) 3.0337396  Log P 3.2995937 
Molar Refractivity 112.9132 cm3 Polarizability 45.03689 Å3
Polar Surface Area 63.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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