1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C21H34N2O4/c1-19(2,22)23-18(24)12-13-3-5-20(6-4-13)25-21(27-26-20)16-8-14-7-15(10-16)11-17(21)9-14/h13-17H,3-12,22H2,1-2H3,(H,23,24)

2.1.2 InChI Key

BRJULSXZDFYSPG-UHFFFAOYSA-N

2.1.3 Canonical SMILES

CC(C)(N)NC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2

2.2 Create Date

2011-05-02

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₄N₂O₄
Molecular Weight	378.5 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	378.25185757 g/mol
Monoisotopic Mass	378.25185757 g/mol
Topological Polar Surface Area	82.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	583
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Arterolane Maleate