chempirical

Isorhamnetin 3-O-neohesperidoside

C28H32O16CAS 55033-90-4624.55 g/mol

Open in Covalent MOL file
OOOHHOOOOHOHOHOOOOHOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O16
Molar mass
624.55 g/mol
Exact mass
624.1690 Da
logP
-1.38Crippen estimate
Polar surface area
258.4 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
7
Stereocentres
S, R, S, S, 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. Search the SDS library

Identifiers

CAS number
55033-90-4
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
InChIKey
QHLKSZBFIJJREC-SPSUIZEHSA-N
InChI
InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 4H-1-Benzopyran-4-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
  • 3-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
  • Calendoflavoside
  • Isorhamnetin 3-O-neohesperoside
  • Isorhamnetin 3-O-neohesperidin
  • ISORHAMNETIN-3-neohesperidoside

Work with Isorhamnetin 3-O-neohesperidoside

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

Typhaneoside104472-68-687 % similar Kaempferol-3-O-glucorhamnoside40437-72-783 % similar Isorhamnetin 3-O-glucoside5041-82-783 % similar Cacticin6743-92-683 % similar Astragaloside17429-69-578 % similar Quercetin 3-O-sophoroside18609-17-177 % similar Alcesefoliside124151-38-876 % similar Kaempferol 3-O-sophoroside19895-95-574 % similar

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

Same formula

Complanatuside116183-66-5 Narcissin604-80-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook