Q105173748

[object Object]
Name(10s,15r)-10,15-dihydroxyheptadeca-8,16-dien-11,13-diyn-1-yl acetate
WikidataQ105173748
Mol. formulaC19H26O4
CAS registry number-
Mol. weight318.4081

Representations

Temporary LOTUS idLTS0259985
Name(10s,15r)-10,15-dihydroxyheptadeca-8,16-dien-11,13-diyn-1-yl acetate
Canonical SMILESC=C[C@@H](O)C#CC#C[C@@H](O)C=CCCCCCCCOC(C)=O
2D SMILESC=CC(O)C#CC#CC(O)C=CCCCCCCCOC(C)=O
IUPAC name(10S,15R)-10,15-dihydroxyheptadeca-8,16-dien-11,13-diyn-1-yl acetate
InChIInChI=1S/C19H26O4/c1-3-18(21)13-10-11-15-19(22)14-9-7-5-4-6-8-12-16-23-17(2)20/h3,9,14,18-19,21-22H,1,4-8,12,16H2,2H3/t18-,19+/m1/s1
InChIKeyMWRSGAJFSPBORX-MOPGFXCFSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apiaceae  Angelica  Angelica keiskei Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acylsFatty alcohols

Molecular Properties

Total atom number49
Heavy atom number23
Bond count22
Number of carbons19
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1.01
Alogp3.87
Alogp214.96
Apol 53.9846
Bpol 31.2974
EccentricConnectivityIndexDescriptor 639
FmfDescriptor 0
Fsp3 0.5263
FragmentComplexityDescriptor 1798.04
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 1
WienerPathNumber1862
Xlogp 3.548
ZagrebIndex 92
TopoPSA 66.76