ISDA: 9Y2H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CRU

IUPAC Name: (3R,7Z)-3-hydroxy-N-[(3S)-2-oxo-2,3-dihydrofuran-3-yl]tetradec-7-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCO1

InChI: InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

InChI Key: YEJRWHAVMIAJKC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H31 N O4

Molecular weight: 325.443

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R,7Z)-3-hydroxy-N-[(3S)-2-oxooxolan-3-yl]tetradec-7-enamide
OpenEye OEToolkits	3.1.0.0	(~{Z},3~{R})-3-oxidanyl-~{N}-[(3~{S})-2-oxidanylideneoxolan-3-yl]tetradec-7-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1OCCC1NC(=O)CC(O)CCC/C=C\CCCCCC
InChI	InChI	1.06	InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/b8-7-/t15-,16+/m1/s1
InChIKey	InChI	1.06	GFSFGXWHLLUVRK-KTYGHDLGSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCC\C=C/CCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O
SMILES	CACTVS	3.385	CCCCCCC=CCCC[CH](O)CC(=O)N[CH]1CCOC1=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCC/C=C\CCC[C@H](CC(=O)N[C@H]1CCOC1=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCC=CCCCC(CC(=O)NC1CCOC1=O)O