Epmedin C

C39H50O19CAS 110642-44-9822.81 g/mol

Open in Covalent MOL file
OOOOOOOOHOOHOHOHHOOHOHOOHOHOH
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

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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 Hexandraside F140147-77-992 % similar Sagittatoside A118525-35-290 % similar Epimedin B110623-73-989 % similar Epimedin A110623-72-889 % similar Diphylloside B118544-18-689 % similar 2'-O-Rhamnosylicariside ii135293-13-980 % similar Icariside I56725-99-675 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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