chempirical

Robinin

C33H40O19CAS 301-19-9740.66 g/mol

Open in Covalent MOL file
OOOOHOOOOOHHOHOHOOHOHOHOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O19
Molar mass
740.66 g/mol
Exact mass
740.2164 Da
Melting point
250 °C
logP
-2.89Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
8
Stereocentres
S, R, R, S, S, S, R, R, R, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
301-19-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
PEFASEPMJYRQBW-HKWQTAEVSA-N
InChI
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-galactopyranosyl]oxy]-7-[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-
  • 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-galactopyranosyl]oxy]-7-[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-galactopyranosyl 7-O-α-L-rhamnopyranoside
  • Kaempferol 3-robinoside-7-rhamnoside

Work with Robinin

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

Kaempferol 3-O-rutinoside17650-84-988 % similar Kaempferitrin482-38-285 % similar Rutin153-18-478 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-478 % similar Narcissin604-80-874 % similar Afzelin482-39-374 % similar Apigenin 7-O-rutinoside552-57-873 % similar Troxerutin7085-55-473 % similar

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

Same formula

Grosvenorine156980-60-8 Apigenin 7-O-(2G-rhamnosyl)gentiobioside174284-20-9 Clitorin55804-74-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook