Speciociliatine

Speciociliatine

Molecular structure via molpic based on CDK

Rotamer []
Conformer structure via 3Dmol.js
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Physical properties []
Molecular mass	398.5 g/mol [1]
Predicted LogP	3.4 [1]

Structural Identifiers []
Molecular formula	C23H30N2O4 [1]
IUPAC name	methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate [1]
SMILES	CC[C@@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC [1]
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/b17-13+/t14-,16+,19-/m1/s1 [1]
InChIKey	LELBFTMXCIIKKX-MYLQJJOTSA-N [1]

Speciociliatine (also known as Speciociliatine, Speciociliatin, 17,18-Seco-3β,20α-yohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-α-(methoxymethylene)-, methyl ester, (αE,2S,3S,12bR)-, methyl (E)-2-((2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyprop-2-enoate, Unii-m3nn8z8zjw, Chembl4546925, Speciociliatine(sh), Schembl15979409 or Schembl29564358) is a opioid substance of the β-carboline class.

Chemistry