Q105374188

[object Object]
Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate
WikidataQ105374188
Mol. formulaC35H50O15
CAS registry number-
Mol. weight710.7639

Representations

Temporary LOTUS idLTS0024810
Name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate
Canonical SMILESCC(C)CCCC(C)CCOC1C(OC(=O)c2cc(O)c(O)c(O)c2)OC(COC2OC(CO)C(Oc3ccccc3)C(O)C2O)C(O)C1O
2D SMILESCC(C)CCCC(C)CCOC1C(OC(=O)c2cc(O)c(O)c(O)c2)OC(COC2OC(CO)C(Oc3ccccc3)C(O)C2O)C(O)C1O
IUPAC name6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C35H50O15/c1-18(2)8-7-9-19(3)12-13-45-32-28(41)27(40)25(49-35(32)50-33(44)20-14-22(37)26(39)23(38)15-20)17-46-34-30(43)29(42)31(24(16-36)48-34)47-21-10-5-4-6-11-21/h4-6,10-11,14-15,18-19,24-25,27-32,34-43H,7-9,12-13,16-17H2,1-3H3
InChIKeyZFIKNYKXKUTYNO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Sapotaceae  Mimusops  Mimusops elengi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids--

Molecular Properties

Total atom number100
Heavy atom number50
Bond count53
Number of carbons35
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.5
Alogp3.22
Alogp210.36
Apol 106.9697
Bpol 67.1143
EccentricConnectivityIndexDescriptor 1813
FmfDescriptor 0.58
Fsp3 0.6286
FragmentComplexityDescriptor 8159.15
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 4
WienerPathNumber10896
Xlogp 4.476
ZagrebIndex 254
TopoPSA 234.29