Q105166001

[object Object]
Name4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentan-2-one
WikidataQ105166001
Mol. formulaC17H30O12
CAS registry number-
Mol. weight426.4136

Representations

Temporary LOTUS idLTS0251495
Name4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentan-2-one
Canonical SMILESCC(=O)CC(C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
2D SMILESCC(=O)CC(C)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
IUPAC name4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}pentan-2-one
InChIInChI=1S/C17H30O12/c1-6(19)3-7(2)27-17-15(25)13(23)11(21)9(29-17)5-26-16-14(24)12(22)10(20)8(4-18)28-16/h7-18,20-25H,3-5H2,1-2H3
InChIKeyMKHQCEBFFUHHRN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Bignoniaceae  Crescentia  Crescentia cujete Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Fatty acidsFatty acyl glycosidesFatty acyl glycosides of mono- and disaccharides

Molecular Properties

Total atom number59
Heavy atom number29
Bond count30
Number of carbons17
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.07
Alogp-3.78
Alogp214.32
Apol 59.5478
Bpol 41.4182
EccentricConnectivityIndexDescriptor 640
FmfDescriptor 0.4828
Fsp3 0.9412
FragmentComplexityDescriptor 2788.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber2384
Xlogp -2.879
ZagrebIndex 146
TopoPSA 195.6