Q105194345

[object Object]
Name(8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
WikidataQ105194345
Mol. formulaC40H56O2
CAS registry number-
Mol. weight568.8729

Representations

Temporary LOTUS idLTS0215048
Name(8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
Canonical SMILESCC(C=CC(O)C(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
2D SMILESCC(C=CC=C(C)C=CC=C(C)C=CC(O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
IUPAC name(8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-diol
InChIInChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27?,31-17+,32-18+,33-21+,34-23+,35-24?
InChIKeyOMJAWWPQNWDDBQ-BUHICDPWSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Fungi  Basidiomycota  Tremellaceae  Cryptococcus  Cryptococcus laurentii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number98
Heavy atom number42
Bond count42
Number of carbons40
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.16
Alogp10
Alogp2100.05
Apol 109.3444
Bpol 61.2196
EccentricConnectivityIndexDescriptor 1856
FmfDescriptor 0.1429
Fsp3 0.4
FragmentComplexityDescriptor 7882.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber9645
Xlogp 12.463
ZagrebIndex 196
TopoPSA 40.46