chempirical

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

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

PubChem CAS Common Chemistry NIST WebBook