chempirical

Mirificin

C26H28O13CAS 103654-50-8548.50 g/mol

Open in Covalent MOL file
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AcetalAlcoholEtherPhenol

Properties

Molecular formula
C26H28O13
Molar mass
548.50 g/mol
Exact mass
548.1530 Da
logP
-1.15Crippen estimate
Polar surface area
219.7 Ų
H-bond donors / acceptors
8 / 13
Rotatable bonds
6
Stereocentres
R, R, R, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
103654-50-8
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChIKey
ZBXWGKPUSLRPHX-QOIVFALESA-N
InChI
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1

Weigh it out

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

Work with Mirificin

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

Puerarin3681-99-067 % similar 3′-Hydroxypuerarin117060-54-558 % similar 3''-Methoxypuerarin117047-07-155 % similar Daidzin552-66-944 % similar Apiin26544-34-343 % similar Genistin529-59-942 % similar Glycitin40246-10-440 % similar Luteolin 7-O-[2-(β-D-apiofuranosyl)-β-D-glucopyranoside]506410-53-340 % similar

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

Same formula

Pueraria glycoside 2114240-18-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook