ISDA: 6M9T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J9P

IUPAC Name: (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC1

InChI: InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2

InChI Key: BGTOWKSIORTVQH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H36 O5

Molecular weight: 368.508

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 17

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
OpenEye OEToolkits	2.0.6	7-[(1~{R},2~{R},3~{R})-2-[(~{E},4~{S})-4-methyl-4-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]heptanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
InChI	InChI	1.03	InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
InChIKey	InChI	1.03	CNWGPXZGIIOYDL-AGRNYGATSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
SMILES	CACTVS	3.385	CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
SMILES	OpenEye OEToolkits	2.0.6	CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	9820635
ZINC	ZINC000005514857