Q105146709

[object Object]
Name2-[(1e,2r,3s,4s)-4-hydroxy-3-[(3e,5r,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
WikidataQ105146709
Mol. formulaC30H50O4
CAS registry number-
Mol. weight474.7167

Representations

Temporary LOTUS idLTS0234944
Name2-[(1e,2r,3s,4s)-4-hydroxy-3-[(3e,5r,7e)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
Canonical SMILESCC(C)=CCC/C(C)=C/C[C@@H](O)/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(\C)C=O)CC[C@]1(C)O
2D SMILESCC(C)=CCCC(C)=CCC(O)C(C)=CCCC1(C)C(CCCO)C(=C(C)C=O)CCC1(C)O
IUPAC name2-[(1E,2R,3S,4S)-4-hydroxy-3-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-2-(3-hydroxypropyl)-3,4-dimethylcyclohexylidene]propanal
InChIInChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28-,29+,30+/m1/s1
InChIKeyKVTCHSWVSFQOTP-PSXUXZKFSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCCCC1

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|Triterpenoids|Acyclic triterpenoids

Molecular Properties

Total atom number84
Heavy atom number34
Bond count34
Number of carbons30
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

NP-likeness score 1.19
Alogp6.68
Alogp244.69
Apol 89.3477
Bpol 55.6183
EccentricConnectivityIndexDescriptor 952
FmfDescriptor 0.1765
Fsp3 0.7
FragmentComplexityDescriptor 5934.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4016
Xlogp 4.659
ZagrebIndex 162
TopoPSA 77.76