chempirical

Vaccarin

C32H38O19CAS 53452-16-7726.64 g/mol

Open in Covalent MOL file
OOOOHOHHOHOOHOOHOHOOHOOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C32H38O19
Molar mass
726.64 g/mol
Exact mass
726.2007 Da
logP
-3.97Crippen estimate
Polar surface area
319.1 Ų
H-bond donors / acceptors
12 / 19
Rotatable bonds
8
Stereocentres
S, R, S, S, R, S, R, S, S, R, S, S, S, Rin SMILES atom order

Identifiers

CAS number
53452-16-7
SMILES
O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey
GYIKGLVKALOGDP-HLEFUGOVSA-N
InChI
InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • 4H-1-Benzopyran-4-one, 6-(2-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-
  • 6-(2-O-α-L-Arabinopyranosyl-β-D-glucopyranosyl)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one

Work with Vaccarin

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

Isovitexin29702-25-865 % similar Isovitexin38953-85-465 % similar Isoorientin4261-42-163 % similar Spinosin72063-39-962 % similar Saponarin20310-89-861 % similar Apigetrin578-74-558 % similar Baicalein 7-O-diglucoside114482-86-958 % similar Cynaroside5373-11-557 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook