Q105138431

[object Object]
Name(1s,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
WikidataQ105138431
Mol. formulaC40H56O2
CAS registry number-
Mol. weight568.8729

Representations

Temporary LOTUS idLTS0198053
Name(1s,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
Canonical SMILESCC1=C[C@@H](O)CC(C)(C)[C@H]1/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)C[C@H](O)CC1(C)C
2D SMILESCC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C
IUPAC name(1S,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol
InChIInChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m1/s1
InChIKeyKBPHJBAIARWVSC-QFWMQKQBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC(=CC=CC=CC=CC=CC1C=CCCC1)C=CC=CC=CC=CC2=CCCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Chlorophyta  Chlorellaceae  Chlorella  Chlorella vulgaris Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Artabotrys  Artabotrys hexapetalus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Iridaceae  Iris  Iris pseudacorus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Acacia  Acacia terminalis Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Chlorophyta  Haematococcaceae  Haematococcus  Haematococcus pluvialis 
Ref:

Chemical ontology


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

Molecular Properties

Total atom number98
Heavy atom number42
Bond count43
Number of carbons40
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp9.47
Alogp289.59
Apol 109.3444
Bpol 61.2196
EccentricConnectivityIndexDescriptor 1830
FmfDescriptor 0.7143
Fsp3 0.45
FragmentComplexityDescriptor 8079.02
PetitjeanNumber 0.4815
LipinskiRuleOf5Failures 2
WienerPathNumber9111
Xlogp 11.283
ZagrebIndex 206
TopoPSA 40.46