(1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol

C₂₇H₃₀O₁₅CAS 178468-00-3594.52 g/mol

Open in Covalent MOL file

Acetal Alcohol Ether Phenol

Properties

Molecular formula: C₂₇H₃₀O₁₅
Molar mass: 594.52 g/mol
Exact mass: 594.1585 Da
logP: -2.08Crippen estimate
Polar surface area: 260.2 Å²
H-bond donors / acceptors: 10 / 15
Rotatable bonds: 6
Stereocentres: S, R, R, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number

178468-00-3

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O

InChIKey

NDSUKTASTPEKBX-LXXMDOISSA-N

InChI

InChI=1S/C27H30O15/c28-7-15-19(34)20(35)23(38)27(41-15)42-24-16(8-29)40-26(22(37)21(24)36)18-12(32)5-11(31)17-13(33)6-14(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-32,34-38H,7-8H2/t15-,16-,19-,20+,21-,22-,23-,24-,26+,27+/m1/s1

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

Names and synonyms

1 names

Vitexin -4''-O-glucoside

Work with (1S)-1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-8-yl)-4-O-beta-D-glucopyranosyl-D-glucitol

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

Vitexin3681-93-485 % similar Vitexin 2′′-O-rhamnoside64820-99-181 % similar Orientin28608-75-573 % similar Isovitexin29702-25-864 % similar Isovitexin38953-85-464 % similar Apigetrin578-74-561 % similar Spinosin72063-39-961 % similar Rhoifolin17306-46-660 % similar

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

Same formula

Baicalein 7-O-diglucoside114482-86-9 Kaempferol 3-O-rutinoside17650-84-9 Saponarin20310-89-8 Veronicastroside25694-72-8

Elsewhere

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