chempirical

Spinosin

C28H32O15CAS 72063-39-9608.55 g/mol

Open in Covalent MOL file
OOOHOOHOHOHOHOOOHOHOOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O15
Molar mass
608.55 g/mol
Exact mass
608.1741 Da
Melting point
149 °C
logP
-1.78Crippen estimate
Polar surface area
249.2 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
7
Stereocentres
S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
72063-39-9
SMILES
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
VGGSULWDCMWZPO-ODEMIOGVSA-N
InChI
InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/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, 6-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
  • 6-(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
  • Flavoayamenin
  • Swertisin 2′′-O-glucoside

Work with Spinosin

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

Saponarin20310-89-876 % similar 6′′-Feruloylspinosin77690-92-775 % similar Homoplantaginin17680-84-172 % similar Isovitexin29702-25-867 % similar Isovitexin38953-85-467 % similar Vaccarin53452-16-762 % similar Vitexin 2′′-O-rhamnoside64820-99-161 % similar Nepitrin569-90-460 % similar

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

Same formula

Neodiosmin38665-01-9 Diosmin520-27-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook