BIAdb Emetamine 2063

BIAdb Emetamine 2063
Systematic (IUPAC) name
(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline
Identifiers
CAS number	?
ATC code	?
PubChem	442217
Chemical data
Formula	C₂₉H₃₆N₂O₄
Mol. mass	476.60714
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

Cephaelis ipecacuanha

Emetic

*Molecular Weight

476.60714

*Exact Mass

476.267508

*Molecular Formula

C₂₉H₃₆N₂O₄

*IUPAC NAME

(2R,3R,11bS)-2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline

*Canonical Smiles

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC

*Isomeric Smiles

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC

*XLogP

5.4

*Hydrogen bond donor

0

*Hydrogen bond acceptor

6

*Rotational Bond Count

7

*Topological Polar Surface Area

53.1