Q105184818

[object Object]
NameMethyl (5z)-7-{2-[(1e,3s)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoate
WikidataQ105184818
Mol. formulaC21H32O4
CAS registry number-
Mol. weight348.4772

Representations

Temporary LOTUS idLTS0112214
NameMethyl (5z)-7-{2-[(1e,3s)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoate
Canonical SMILESCCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)OC)C(=O)CC1
2D SMILESCCCCCC(O)C=CC1=C(CC=CCCCC(=O)OC)C(=O)CC1
IUPAC namemethyl (5Z)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoate
InChIInChI=1S/C21H32O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h5,8,13,15,18,22H,3-4,6-7,9-12,14,16H2,1-2H3/b8-5-,15-13+/t18-/m0/s1
InChIKeyNRVBCMCVYOLSIM-NLCJXGPTSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Cnidaria  Alcyoniidae  Sarcophyton  Sarcophyton crassocaule Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsEicosanoidsProstaglandins

Molecular Properties

Total atom number57
Heavy atom number25
Bond count25
Number of carbons21
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.02
Alogp4.48
Alogp220.03
Apol 61.5054
Bpol 38.8146
EccentricConnectivityIndexDescriptor 650
FmfDescriptor 0.2
Fsp3 0.619
FragmentComplexityDescriptor 2649.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber1975
Xlogp 3.854
ZagrebIndex 110
TopoPSA 63.6