chempirical

Epimedin B

C38H48O19CAS 110623-73-9808.78 g/mol

Open in Covalent MOL file
OOOOOHOHOHHOOHOOOOHOHOOOHOHHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C38H48O19
Molar mass
808.78 g/mol
Exact mass
808.2790 Da
Melting point
162–164 °C
logP
-1.47Crippen estimate
Polar surface area
297.1 Ų
H-bond donors / acceptors
10 / 19
Rotatable bonds
11
Stereocentres
S, R, S, S, R, S, S, R, R, R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
110623-73-9
SMILES
COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey
OCZZCFAOOWZSRX-LRHLXKJSSA-N
InChI
InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-β-D-xylopyranosyl-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-
  • 4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-β-D-xylopyranosyl-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
  • 3-[(6-Deoxy-2-O-β-D-xylopyranosyl-α-L-mannopyranosyl)oxy]-7-(β-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

Work with Epimedin B

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 Icariin489-32-785 % similar Sagittatoside B118525-36-381 % similar Sagittatoside A118525-35-280 % similar Epimedin A110623-72-880 % similar Icariside I56725-99-669 % similar Icariside ii113558-15-968 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-456 % similar

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

Same formula

Diphylloside B118544-18-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook