chempirical

Epmedin C

C39H50O19CAS 110642-44-9822.81 g/mol

Open in Covalent MOL file
OOOOOOOOHOOHOHOHHOOHOOHOHOHOH
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C39H50O19
Molar mass
822.81 g/mol
Exact mass
822.2946 Da
logP
-1.08Crippen estimate
Polar surface area
297.1 Ų
H-bond donors / acceptors
10 / 19
Rotatable bonds
11
Stereocentres
S, R, R, R, S, R, R, R, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
110642-44-9
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=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
InChIKey
ULZLIYVOYYQJRO-JIYCBSMMSA-N
InChI
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Epimedin C

Work with Epmedin C

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

Icariin489-32-793 % similar Sagittatoside A118525-35-290 % similar Epimedin B110623-73-989 % similar Epimedin A110623-72-889 % similar Diphylloside B118544-18-689 % similar Icariside I56725-99-675 % similar Icariside ii113558-15-975 % similar Sagittatoside B118525-36-371 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook