Q105033362

[object Object]
Name(2r,3s,4s,5r,6r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-{[(3r)-3-hydroxyoctyl]oxy}oxane-3,4-diol
WikidataQ105033362
Mol. formulaC19H36O11
CAS registry number-
Mol. weight440.4833

Representations

Temporary LOTUS idLTS0027108
Name(2r,3s,4s,5r,6r)-5-{[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-{[(3r)-3-hydroxyoctyl]oxy}oxane-3,4-diol
Canonical SMILESCCCCC[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
2D SMILESCCCCCC(O)CCOC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O
IUPAC name(2R,3S,4S,5R,6R)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)-6-{[(3R)-3-hydroxyoctyl]oxy}oxane-3,4-diol
InChIInChI=1S/C19H36O11/c1-2-3-4-5-11(22)6-7-27-17-15(14(24)13(23)12(8-20)29-17)30-18-16(25)19(26,9-21)10-28-18/h11-18,20-26H,2-10H2,1H3/t11-,12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
InChIKeyHTBXZRUTMUOBOY-BSZVCDTPSA-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 number66
Heavy atom number30
Bond count31
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1
Alogp-1.72
Alogp22.96
Apol 66.2665
Bpol 47.0195
EccentricConnectivityIndexDescriptor 746
FmfDescriptor 0.4
Fsp3 1
FragmentComplexityDescriptor 3619.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber2670
Xlogp -0.77
ZagrebIndex 148
TopoPSA 178.53