Q105007401

[object Object]
Name(2e,4e,6e,8e)-17-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
WikidataQ105007401
Mol. formulaC30H38O4
CAS registry number-
Mol. weight462.6214

Representations

Temporary LOTUS idLTS0165444
Name(2e,4e,6e,8e)-17-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
Canonical SMILESCC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O
2D SMILESCC(C=CC=C(C)C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C(=O)O
IUPAC name(2E,4E,6E,8E)-17-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenoic acid
InChIInChI=1S/C30H38O4/c1-22(12-8-9-13-23(2)16-11-17-25(4)28(32)33)14-10-15-24(3)18-19-30(34)26(5)20-27(31)21-29(30,6)7/h8-20,34H,21H2,1-7H3,(H,32,33)/b9-8+,14-10?,16-11+,19-18?,22-12?,23-13+,24-15?,25-17+
InChIKeyGEXJMFRWDKABED-VZQVPXRWSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bixaceae  Cochlospermum  Cochlospermum tinctorium Wikidata logo
Ref:
Wikidata logo

Chemical ontology


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

Molecular Properties

Total atom number72
Heavy atom number34
Bond count34
Number of carbons30
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.51
Alogp6.14
Alogp237.73
Apol 81.3461
Bpol 43.4579
EccentricConnectivityIndexDescriptor 1168
FmfDescriptor 0.1765
Fsp3 0.3333
FragmentComplexityDescriptor 4062.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4849
Xlogp 6.007
ZagrebIndex 162
TopoPSA 74.6