chempirical

Clitorin

C33H40O19CAS 55804-74-5740.66 g/mol

Open in Covalent MOL file
OOOOHOOOHHOOOOHOHOOHHOHOHOHOOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O19
Molar mass
740.66 g/mol
Exact mass
740.2164 Da
logP
-2.54Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
8
Stereocentres
S, R, R, S, R, S, S, R, R, R, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
55804-74-5
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
WRXVPTMENPZUIZ-QEZWUOJGSA-N
InChI
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,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-[(O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-
  • 3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→6)]-β-D-glucopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Kaempferol 3-(2G-rhamnosylrutinoside)
  • Kaempferol 3-O-(2,6-α-L-dirhamnopyranosyl-β-D-glucopyranoside)

Work with Clitorin

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-rutinoside17650-84-990 % similar Alcesefoliside124151-38-889 % similar Typhaneoside104472-68-684 % similar Rutin153-18-480 % similar Narcissin604-80-876 % similar Afzelin482-39-375 % similar Kaempferol 3-O-sophoroside19895-95-575 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-475 % 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 Robinin301-19-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook