chempirical

Apiin

C26H28O14CAS 26544-34-3564.50 g/mol

Open in Covalent MOL file
OOHOOOHOHOOHOOOHHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C26H28O14
Molar mass
564.50 g/mol
Exact mass
564.1479 Da
Melting point
232–233 °C
logP
-1.49Crippen estimate
Polar surface area
229.0 Ų
H-bond donors / acceptors
8 / 14
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
26544-34-3
SMILES
O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
InChIKey
NTDLXWMIWOECHG-YRCFQSNFSA-N
InChI
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1

Weigh it out

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

Names and synonyms

3 names
  • 4H-1-Benzopyran-4-one, 7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
  • 7-[(2-O-D-Apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Apigenin 7-O-β-D-apiofuranosyl(1→2)-β-D-glucopyranoside

Work with Apiin

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

Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]506410-53-388 % similar Rhoifolin17306-46-670 % similar Apigetrin578-74-569 % similar Veronicastroside25694-72-861 % similar Cynaroside5373-11-560 % similar Tilianin4291-60-560 % similar Neodiosmin38665-01-958 % similar Isoliquiritin apioside120926-46-757 % similar

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

Same formula

Schaftoside51938-32-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia