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Calenduloside F 6'-O-N Butyl Ester
FEATURES
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NAMES
  • Calenduloside F 6'-O-N Butyl Ester
  • Chikusetsusaponin-IVa butyl ester
SMILES
CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
MOLECULAR FORMULA
C46H74O14
CROSS REFERENCES
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Calenduloside F 6'-O-N Butyl Ester

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 850.51
AlogP 3.67
HBond donors 7
HBond acceptors 14
Atoms 134
Contains toxicophore No
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Calenduloside F 6'-O-N Butyl Ester.