1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one

2.1.2 InChI

InChI=1S/C20H26N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,13-14,16-18,21,23H,4,8-9H2,1-3H3

2.1.3 InChI Key

CWXVIZDGZSQOSO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1C2C3COC(C2O)C4(CC3N1)C5=C(C=C(C=C5)OC)N(C4=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14-hydroxygelsemicine

2. Gelsedine, 14-hydroxy-11-methoxy-

3. Gelsedine, 14-hydroxy-11-methoxy-, (14r)-

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₆N₂O₅
Molecular Weight	374.4 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	374.18417193 g/mol
Monoisotopic Mass	374.18417193 g/mol
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Gelsemium Sempervirens