Epimedin A

C40H52O19CAS 110623-72-8836.84 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOHHOOOOHOHOHOOHHOHO
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

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
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 Hexandraside F140147-77-982 % similar Epimedin B110623-73-980 % similar Diphylloside B118544-18-679 % similar 2'-O-Rhamnosylicariside ii135293-13-975 % similar Icariside II113558-15-968 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook