(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
Properties
- Molecular formula
- C27H30O15
- Molar mass
- 594.52 g/mol
- Exact mass
- 594.1585 Da
- logP
- -2.08Crippen estimate
- Polar surface area
- 260.2 Ų
- H-bond donors / acceptors
- 10 / 15
- Rotatable bonds
- 6
- Stereocentres
- S, R, R, S, R, S, R, S, S, Rin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
178468-00-3SMILES
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)OInChIKey
NDSUKTASTPEKBX-LXXMDOISSA-NInChI
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/s1Weigh it out
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
Similar compounds
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Tanimoto similarity of circular fingerprints over the whole catalogue.