Q105131066

[object Object]
Name4-{[3,5-bis(acetyloxy)-4-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-{[6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate
WikidataQ105131066
Mol. formulaC46H76O22
CAS registry number-
Mol. weight981.0843

Representations

Temporary LOTUS idLTS0218258
Name4-{[3,5-bis(acetyloxy)-4-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-{[6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate
Canonical SMILESCCCCCCCCCCCCOC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC3OC(C)C(OC(C)=O)C(OC4OC(C)C(OC(C)=O)C(O)C4OC(C)=O)C3OC(C)=O)C2O)C(O)C1O
2D SMILESCCCCCCCCCCCCOC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC3OC(C)C(OC(C)=O)C(OC4OC(C)C(OC(C)=O)C(O)C4OC(C)=O)C3OC(C)=O)C2O)C(O)C1O
IUPAC name4-{[3,5-bis(acetyloxy)-4-{[3,5-bis(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-{[6-(dodecyloxy)-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-5-hydroxy-2-methyloxan-3-yl acetate
InChIInChI=1S/C46H76O22/c1-11-12-13-14-15-16-17-18-19-20-21-56-43-32(53)31(52)35(22(2)57-43)66-44-34(55)39(37(24(4)58-44)62-27(7)48)67-46-42(65-30(10)51)41(38(25(5)60-46)63-28(8)49)68-45-40(64-29(9)50)33(54)36(23(3)59-45)61-26(6)47/h22-25,31-46,52-55H,11-21H2,1-10H3
InChIKeyJLTALSFPXMQNFS-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworknot applicable

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Cleistopholis  Cleistopholis glauca Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Annonaceae  Cleistopholis  Cleistopholis patens Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
CarbohydratesSaccharidesPolysaccharides

Molecular Properties

Total atom number144
Heavy atom number68
Bond count71
Number of carbons46
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1
Alogp3.08
Alogp29.49
Apol 149.2803
Bpol 112.7817
EccentricConnectivityIndexDescriptor 3391
FmfDescriptor 0.3971
Fsp3 0.8913
FragmentComplexityDescriptor 17053.22
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber24569
Xlogp 4.48
ZagrebIndex 340
TopoPSA 286.26