chempirical

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

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

Spinosin72063-39-975 % similar Saponarin20310-89-858 % similar Isovitexin29702-25-856 % similar Isovitexin38953-85-456 % similar Homoplantaginin17680-84-155 % similar Vaccarin53452-16-755 % similar Nepitrin569-90-452 % similar Vitexin 2′′-O-rhamnoside64820-99-151 % similar

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

Elsewhere

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