chempirical

Neomangiferin

C25H28O16CAS 64809-67-2584.48 g/mol

Open in Covalent MOL file
OOOOHOHHOHOOHOHOOHOHOOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C25H28O16
Molar mass
584.48 g/mol
Exact mass
584.1377 Da
logP
-3.24Crippen estimate
Polar surface area
280.4 Ų
H-bond donors / acceptors
11 / 16
Rotatable bonds
5
Stereocentres
S, R, S, S, R, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
64809-67-2
SMILES
O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey
VUWOVGXVRYBSGI-IRXABLMPSA-N
InChI
InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 2-β-D-Glucopyranosyl-7-(β-D-glucopyranosyloxy)-1,3,6-trihydroxy-9H-xanthen-9-one
  • 7-O-Glucopyranosylmangiferin
  • 9H-Xanthen-9-one, 2-β-D-glucopyranosyl-7-(β-D-glucopyranosyloxy)-1,3,6-trihydroxy-

Work with Neomangiferin

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

Mangiferin4773-96-080 % similar Isomangiferin24699-16-961 % similar Quercetagitrin548-75-458 % similar Saponarin20310-89-855 % similar Isovitexin29702-25-854 % similar Isovitexin38953-85-454 % similar Isoorientin4261-42-154 % similar Lancerin81991-99-354 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook