chempirical

Schaftoside

C26H28O14CAS 51938-32-0564.50 g/mol

Open in Covalent MOL file
OOHOOOHHOHOHOOHOHOOHOHOH
AlcoholEtherPhenol

Properties

Molecular formula
C26H28O14
Molar mass
564.50 g/mol
Exact mass
564.1479 Da
Melting point
228 °C
logP
-1.75Crippen estimate
Polar surface area
251.0 Ų
H-bond donors / acceptors
10 / 14
Rotatable bonds
4
Stereocentres
S, S, S, R, S, R, S, R, Rin SMILES atom order

Identifiers

CAS number
51938-32-0
SMILES
O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey
MMDUKUSNQNWVET-VYUBKLCTSA-N
InChI
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 4H-1-Benzopyran-4-one, 8-α-L-arabinopyranosyl-6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • 8-α-L-Arabinopyranosyl-6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • 6-C-β-D-Glucosyl-8-C-α-L-arabinosylapigenin
  • Apigenin 8-C-α-L-arabinoside 6-C-β-D-glucoside
  • Shaftoside
  • Apigenin 6-C-β-D-glucoside 8-C-α-L-arabinoside
  • Apigenin (8-C-α-L-arabinosyl) 6-C-β-D-glucopyranoside
  • Apigenin 6-C-glucoside-8-C-arabinoside

Work with Schaftoside

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

Vitexin3681-93-466 % similar Isovitexin29702-25-864 % similar Isovitexin38953-85-464 % similar Saponarin20310-89-860 % similar Orientin28608-75-556 % similar Vaccarin53452-16-756 % similar Isoorientin4261-42-155 % similar Vitexin 2′′-O-rhamnoside64820-99-153 % similar

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

Same formula

Apiin26544-34-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook