Methylhesperidin

C29H36O15CAS 11013-97-1624.59 g/mol

Open in Covalent MOL file
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AcetalAlcoholEtherKetonePhenol

Properties

Molecular formula
C29H36O15
Molar mass
624.59 g/mol
Exact mass
624.2054 Da
logP
-0.85Crippen estimate
Polar surface area
223.3 Ų
H-bond donors / acceptors
7 / 15
Rotatable bonds
8
Stereocentres
S, R, R, R, R, R, S, 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
11013-97-1
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
InChIKey
GUMSHIGGVOJLBP-SLRPQMTOSA-N
InChI
InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/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, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-
  • 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (S)-
  • Hesperidin, methyl-
  • Methyl HES

Work with Methylhesperidin

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

Hesperidin520-26-391 % similar Didymin14259-47-387 % similar Eriocitrin13463-28-085 % similar Narirutin14259-46-283 % similar Neohesperidin13241-33-372 % similar Hesperetin 7-glucoside31712-49-971 % similar Poncirin14941-08-367 % similar Naringin10236-47-263 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoforsythiaside1177581-50-8 Forsythoside H1178974-85-0 Hesperidin methylchalcone24292-52-2 Verbascoside61276-17-3 Isoacteoside61303-13-7 Forsythoside A79916-77-1

Elsewhere

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