Q105188699

[object Object]
Name(24e)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
WikidataQ105188699
Mol. formulaC40H56
CAS registry number-
Mol. weight536.8741

Representations

Temporary LOTUS idLTS0168909
Name(24e)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Canonical SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)/C=C/C=C(C)CCC=C(C)C
2D SMILESCC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C
IUPAC name(24E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
InChIInChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11?,25-15?,26-16?,31-17+,32-18?,35-21?,36-22?,37-27?,38-28?,39-29?,40-30?
InChIKeyOAIJSZIZWZSQBC-UTYKAXNXSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calendula  Calendula officinalis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsCarotenoids (C40)Carotenoids (C40, Ψ-Ψ)

Molecular Properties

Total atom number96
Heavy atom number40
Bond count39
Number of carbons40
Minimal number of rings0
Maximal number of rings0

Molecular Descriptors

NP-likeness score 1
Alogp12.76
Alogp2162.85
Apol 107.7404
Bpol 61.2196
EccentricConnectivityIndexDescriptor 1834
FmfDescriptor 0
Fsp3 0.35
FragmentComplexityDescriptor 7465
PetitjeanNumber 0.4839
LipinskiRuleOf5Failures 3
WienerPathNumber8904
Xlogp 14.586
ZagrebIndex 170
TopoPSA 0