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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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 Kaempferol-3-O-glucorhamnoside40437-72-785 % similar Typhaneoside104472-68-684 % similar Rutin153-18-480 % similar Rutin trihydrate250249-75-377 % similar Narcissin604-80-876 % similar Afzelin482-39-375 % 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

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