chempirical

Kaempferol 3-O-sophoroside 7-O-rhamnoside

C33H40O20CAS 93098-79-4756.66 g/mol

Open in Covalent MOL file
OOOHOOOOHOHOHOOOHOHOHHOOHOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O20
Molar mass
756.66 g/mol
Exact mass
756.2113 Da
logP
-3.92Crippen estimate
Polar surface area
328.4 Ų
H-bond donors / acceptors
12 / 20
Rotatable bonds
9
Stereocentres
S, S, S, R, S, S, R, S, R, S, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
93098-79-4
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
VRYWDBDPXMHHGE-IAYTZLMWSA-N
InChI
InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,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

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

Work with Kaempferol 3-O-sophoroside 7-O-rhamnoside

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

Kaempferitrin482-38-279 % similar Kaempferol 3-O-sophoroside19895-95-578 % similar Robinin301-19-978 % similar Clitorin55804-74-575 % similar Isorhamnetin 3-O-neohesperidoside55033-90-473 % similar Rhoifolin17306-46-673 % similar Astragalin480-10-471 % similar Complanatuside116183-66-570 % similar

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

Same formula

Alcesefoliside124151-38-8

Elsewhere

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