chempirical

Fortunellin

C28H32O14CAS 20633-93-6592.55 g/mol

Open in Covalent MOL file
OOOOOOOOHOHOHOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O14
Molar mass
592.55 g/mol
Exact mass
592.1792 Da
logP
-0.80Crippen estimate
Polar surface area
218.0 Ų
H-bond donors / acceptors
7 / 14
Rotatable bonds
7
Stereocentres
S, R, R, R, S, R, S, S, R, Sin 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
20633-93-6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
InChIKey
MLWDGPFGTFOLRJ-CUVHLRMHSA-N
InChI
InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1

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

Work with Fortunellin

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

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

Same formula

Linarin480-36-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook