frondoside A

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 24
Total Number of Articles : 14
PubChem 44448161
Molecular Formula

C60H95NaO29S

SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@@]4([C@H]5CCC67C([C@H](C[C@]6(C5=CC[C@H]4C3(C)C)C)OC(=O)C)[C@](OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)[O-])O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O.[Na+]

InChI

InChI=1S/C60H96O29S.Na/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52;/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75);/q;+1/p-1/t26-,28+,30-,31-,32+,33-,34-,35+,36?,37+,38-,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49?,50+,51+,52+,53+,54+,57-,58+,59+,60?;/m1./s1

synonyms
  • Frondoside A
  • CHEMBL257558
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Properties
Property Value
MW 1335.4 g/mol
HBD 10
HBA 29
Rotatable Bond Count 20
Exact Mass 1334.55774244 g/mol
Monoisotopic Mass 1334.55774244 g/mol
Heavy Atom Count 91
Isotope Atom Count 0
Atom Stereo Count 31
Covalent Unit Count 2
Complexity 2670
xlogp None
Topological Polar Surface Area 431