chempirical

Hexandraside F

C39H50O20CAS 140147-77-9838.81 g/mol

Open in Covalent MOL file
OOOOOOHOOHOHOHHOOHOOOOHHOHOHOHO
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C39H50O20
Molar mass
838.81 g/mol
Exact mass
838.2895 Da
logP
-2.11Crippen estimate
Polar surface area
317.4 Ų
H-bond donors / acceptors
11 / 20
Rotatable bonds
12
Stereocentres
S, S, R, R, S, S, R, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
140147-77-9
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]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChIKey
NLVBYGTTYRFJKH-YFNAFYFCSA-N
InChI
InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • 3-[(6-Deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

Work with Hexandraside F

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 C110642-44-992 % similar Icariin489-32-792 % similar Epimedin B110623-73-982 % similar Sagittatoside A118525-35-282 % similar Epimedin A110623-72-882 % similar Diphylloside B118544-18-681 % similar Icariside I56725-99-676 % similar Icariside ii113558-15-974 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook