6′′-Feruloylspinosin

C38H40O18CAS 77690-92-7784.72 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOOOOHOHOOHOHHOHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C38H40O18
Molar mass
784.72 g/mol
Exact mass
784.2215 Da
logP
0.20Crippen estimate
Polar surface area
284.7 Ų
H-bond donors / acceptors
9 / 18
Rotatable bonds
11
Stereocentres
R, S, R, S, S, R, S, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
77690-92-7
SMILES
COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey
WZAXZHIVHPRTIU-AQOLXXBYSA-N
InChI
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 5-hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy-
  • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 6′′-ester with 6-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
  • 4H-1-Benzopyran-4-one, 5-hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy-
  • 5-Hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

Work with 6′′-Feruloylspinosin

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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