chempirical

Pueraria glycoside 2

C26H28O13CAS 114240-18-5548.50 g/mol

Open in Covalent MOL file
OOOOOOHHOOHHOHOHOHOHO
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
5
Stereocentres
R, S, R, S, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
114240-18-5
SMILES
C1[C@H]([C@@H]([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)O)O
InChIKey
YCFQXQCEEPCZMO-KATYHMCLSA-N
InChI
InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1

Weigh it out

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

Work with Pueraria glycoside 2

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

Puerarin3681-99-074 % similar 3′-Hydroxypuerarin117060-54-563 % similar 3''-Methoxypuerarin117047-07-160 % similar Daidzin552-66-947 % similar Glycitin40246-10-445 % similar Genistin529-59-944 % similar Kaempferol 3-O-gentiobioside22149-35-544 % similar Schaftoside51938-32-042 % similar

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

Same formula

Mirificin103654-50-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook