1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione

2.1.2 InChI

InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17?,18?/m1/s1

2.1.3 InChI Key

NOQVBHHOUTTZGE-LVFMHWQRSA-N

2.1.4 Canonical SMILES

CC=C1CC2(C(O2)(C(=O)OCC3=CCN4C3C(CC4)OC1=O)C)CO

2.1.5 Isomeric SMILES

C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Erucifoline

2.2.2 Depositor-Supplied Synonyms

1. Erucifoline

2. (9z,12r,18r)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃NO₆
Molecular Weight	349.4 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	349.15253745 g/mol
Monoisotopic Mass	349.15253745 g/mol
Topological Polar Surface Area	88.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	685
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Erucifoline

Erucifoline

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