16-methoxytabersoninium(1+) (Q27126351)

16-methoxytabersoninium cation (English)

6 October 2016

chemical formula

C₂₂H₂₇N₂O₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC12CC(=C3C4(C1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC

1 reference

16-methoxytabersoninium cation (English)

6 October 2016

isomeric SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC

1 reference

16-methoxytabersoninium cation (English)

InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

16-methoxytabersoninium cation (English)

AEXBRBWRPNGGEZ-FKBYEOEOSA-O

6 October 2016

InChIKey

2 references

16-methoxytabersoninium cation (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(5alpha,12beta,19alpha)-16-Methoxy-3-(methoxycarbonyl)-2,3,6,7-tetradehydroaspidospermidin-9-ium (English)

6 October 2016

1 reference

16-methoxytabersoninium cation (English)

6 October 2016

ChEBI ID

58930

mapping relation type

1 reference