Q105134017

[object Object]
Name2-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105134017
Mol. formulaC32H36O16
CAS registry number-
Mol. weight676.6199

Representations

Temporary LOTUS idLTS0174445
Name2-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESCC(=O)OC1C(O)C(OC2(CO)OC(CO)C(O)C2OC(=O)C=Cc2ccc(O)cc2)OC(CO)C1OC(=O)C=Cc1ccc(O)cc1
2D SMILESCC(=O)OC1C(O)C(OC2(CO)OC(CO)C(O)C2OC(=O)C=Cc2ccc(O)cc2)OC(CO)C1OC(=O)C=Cc1ccc(O)cc1
IUPAC name2-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C32H36O16/c1-17(36)43-29-27(42)31(44-23(15-34)28(29)45-24(39)12-6-18-2-8-20(37)9-3-18)48-32(16-35)30(26(41)22(14-33)47-32)46-25(40)13-7-19-4-10-21(38)11-5-19/h2-13,22-23,26-31,33-35,37-38,41-42H,14-16H2,1H3
InChIKeyJRONIURMHVWSQC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Liliaceae  Lilium  Lilium mackliniae Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylpropanoids (C6-C3)Cinnamic acids and derivatives

Molecular Properties

Total atom number84
Heavy atom number48
Bond count51
Number of carbons32
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.5
Alogp0.56
Alogp20.31
Apol 93.1565
Bpol 53.7255
EccentricConnectivityIndexDescriptor 1770
FmfDescriptor 0.6667
Fsp3 0.4063
FragmentComplexityDescriptor 5313.16
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber9394
Xlogp -0.036
ZagrebIndex 246
TopoPSA 248.2