SAPONARIOSIDE C

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Keyword(s): Natural Toxins
Molecule Category Free-form

Structure

InChI Key ZBSSZCXOZOTLAH-KTYMEJKUSA-N
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI
InChI=1S/C59H94O29/c1-54(2)13-15-59(16-14-56(4)23(24(59)17-54)7-8-30-55(3)11-10-32(86-49-41(71)33(63)25(62)20-79-49)58(6,52(76)77)31(55)9-12-57(30,56)5)53(78)88-51-45(75)46(87-50-44(74)39(69)35(65)27(19-61)83-50)37(67)29(85-51)22-81-48-43(73)40(70)36(66)28(84-48)21-80-47-42(72)38(68)34(64)26(18-60)82-47/h7,24-51,60-75H,8-22H2,1-6H3,(H,76,77)/t24-,25+,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51-,55+,56+,57+,58-,59-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H94O29
Molecular Weight 1266.59
AlogP -4.51
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 15.0
Polar Surface Area 470.35
Heavy Atoms 88.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 100967635
ChemSpider 8805588.0
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