Vaccarin

C32H38O19CAS 53452-16-7726.64 g/mol

Open in Covalent MOL file
OOOOHOHOHHOOOHOHOHOHOOOHOHOOHHO
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 2-(3,4-Dihydroxyphenyl)-8-(2-O-beta-L-galactopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-4H-1-benzopyran-4-one861691-37-458 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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