SAPONARIOSIDE E

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

Structure

InChI Key CXKSOBADZHLYSF-QDZUSAFCSA-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)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C60H96O30/c1-55(2)13-15-60(16-14-57(4)23(24(60)17-55)7-8-30-56(3)11-10-32(59(6,53(78)79)31(56)9-12-58(30,57)5)87-48-42(74)38(70)33(65)25(18-61)82-48)54(80)90-51-45(77)46(88-49-43(75)39(71)34(66)26(19-62)83-49)37(69)29(86-51)22-81-52-47(41(73)36(68)28(21-64)85-52)89-50-44(76)40(72)35(67)27(20-63)84-50/h7,24-52,61-77H,8-22H2,1-6H3,(H,78,79)/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-,52+,56+,57+,58+,59-,60-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H96O30
Molecular Weight 1296.6
AlogP -5.15
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 16.0
Polar Surface Area 490.58
Heavy Atoms 90.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 100967637
ChemSpider 8971802.0
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