ISDA: 5YD6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8SU

IUPAC Name: (~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCC1

InChI: InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2

InChI Key: BZKFMUIJRXWWQK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H30 O4

Molecular weight: 334.450

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(~{Z})-7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]hept-5-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey	InChI	1.03	MYHXHCUNDDAEOZ-FOSBLDSVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC(O)=O
SMILES	CACTVS	3.385	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CC=CCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
SMILES	OpenEye OEToolkits	2.0.6	CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O

Chemical Database Mapping