chempirical

Epimedin A

C40H52O19CAS 110623-72-8836.84 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHHOOOOOHHOHOOHHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C40H52O19
Molar mass
836.84 g/mol
Exact mass
836.3103 Da
logP
-1.44Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
12
Stereocentres
S, R, R, R, S, R, R, R, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
110623-72-8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChIKey
OKOVXNDIKBDKAA-OIAFWOJHSA-N
InChI
InChI=1S/C40H52O19/c1-15(2)5-10-20-22(55-23-11-18(13-41)27(45)31(49)28(23)46)12-21(43)25-30(48)37(35(57-36(20)25)17-6-8-19(53-4)9-7-17)58-40-38(33(51)26(44)16(3)54-40)59-39-34(52)32(50)29(47)24(14-42)56-39/h5-9,12,16,18,23-24,26-29,31-34,38-47,49-52H,10-11,13-14H2,1-4H3/t16-,18+,23+,24+,26-,27+,28-,29+,31-,32-,33+,34+,38+,39-,40-/m0/s1

Weigh it out

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

Work with Epimedin A

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

Epmedin C110642-44-989 % similar Sagittatoside A118525-35-284 % similar Icariin489-32-783 % similar Epimedin B110623-73-980 % similar Diphylloside B118544-18-679 % similar Icariside ii113558-15-968 % similar Icariside I56725-99-667 % similar Sagittatoside B118525-36-367 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook