chempirical

Tubuloside A

C37H48O21CAS 112516-05-9828.77 g/mol

Open in Covalent MOL file
OOOOHOHOOOOHOHHOHOOOHOOHOOOHHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C37H48O21
Molar mass
828.77 g/mol
Exact mass
828.2688 Da
logP
-2.62Crippen estimate
Polar surface area
330.5 Ų
H-bond donors / acceptors
11 / 21
Rotatable bonds
14

Identifiers

CAS number
112516-05-9
SMILES
CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O
InChIKey
KZLDMAIXPXOZCX-UHFFFAOYSA-N
InChI
InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 2-acetate 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1→3)-O-[β-D-glucopyranosyl-(1→6)]-, 2-acetate 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-

Work with Tubuloside A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Echinacoside82854-37-388 % similar Poliumoside94079-81-980 % similar Verbascoside61276-17-379 % similar Cistanoside A93236-42-179 % similar Forsythoside H1178974-85-077 % similar Forsythoside A79916-77-177 % similar Jionoside B1120406-37-374 % similar Isoforsythiaside1177581-50-873 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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