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Aesculioside Iie
FEATURES
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NAMES
  • Aesculioside IIe
SMILES
C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)[C@@H](CC1(C)C)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
InChI
InChI=1S/C54H84O24/c1-10-22(2)45(70)78-42-43(71-23(3)59)54(21-58)25(17-49(42,4)5)24-11-12-29-50(6)15-14-30(51(7,20-57)28(50)13-16-52(29,8)53(24,9)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(18-55)72-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)27(19-56)73-46/h10-11,25-43,46-48,55-58,60-67H,12-21H2,1-9H3,(H,68,69)/b22-10+/t25-,26+,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,46-,47-,48+,50-,51+,52+,53-,54-/m0/s1
MOLECULAR FORMULA
C54H84O24
CROSS REFERENCES
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Aesculioside Iie

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 1116.54
AlogP -1.71
HBond donors 13
HBond acceptors 24
Atoms 162
Contains toxicophore Yes
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Aesculioside Iie.