chempirical

Troxerutin

C33H42O19CAS 7085-55-4742.68 g/mol

Open in Covalent MOL file
OOOOOOHOOHOOHOOHOHOOHOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H42O19
Molar mass
742.68 g/mol
Exact mass
742.2320 Da
Melting point
181 °C
logP
-2.69Crippen estimate
Polar surface area
297.1 Ų
H-bond donors / acceptors
10 / 19
Rotatable bonds
15
Stereocentres
S, R, R, S, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
7085-55-4
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
IYVFNTXFRYQLRP-VVSTWUKXSA-N
InChI
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1

Weigh it out

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

Names and synonyms

25 names · show all
  • Z 6000
  • 4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-
  • Flavone, 3,5-dihydroxy-3′,4′,7-tris(2-hydroxyethoxy)-, 3-[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside]
  • 2-[3,4-Bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-4H-1-benzopyran-4-one
  • 3′,4′,7-Tris(hydroxyethyl)rutin
  • Vitamin P4
  • 3,5-Dihydroxy-3′,4′,7-tris(2-hydroxyethoxy)flavone 3-rutinoside
  • 3′,4′,7-Tri-O-(β-hydroxyethyl)rutoside
  • Tris(hydroxyethyl)rutoside
  • Venoruton P4
  • Tris-O-(β-hydroxyethyl)rutoside
  • Factor P-zyma
  • Rufen-P4
  • Tris(hydroxyethyl)rutin
  • Tris-O-(2-hydroxyethyl)rutin
  • TriHER
  • Troxerutine
  • Ruven
  • Vastribil
  • THR
  • Trioxyethylrutin
  • Veinamitol
  • Veniten
  • Posorutin
  • Troxevazin

Work with Troxerutin

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

Robinin301-19-973 % similar Narcissin604-80-869 % similar Rutin153-18-469 % similar Kaempferol 3-O-rutinoside17650-84-968 % similar Typhaneoside104472-68-664 % similar Alcesefoliside124151-38-863 % similar Clitorin55804-74-563 % similar Kaempferitrin482-38-260 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook