SAPONARIOSIDE G

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

Structure

InChI Key GAEHQHKGPCGEPQ-BEXUNXHQSA-N
Smiles C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
InChI
InChI=1S/C53H84O25/c1-48(2)13-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)25(18-55)74-44)34(61)26(75-45)20-72-42-38(65)35(62)32(59)24(17-54)73-42)22(15-48)21-7-8-27-49(3)11-10-30(76-43-37(64)31(58)23(56)19-71-43)52(6,46(68)69)28(49)9-12-50(27,4)51(21,5)16-29(53)57/h7,22-45,54-67H,8-20H2,1-6H3,(H,68,69)/t22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,49+,50+,51+,52-,53+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H84O25
Molecular Weight 1120.53
AlogP -3.36
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 12.0
Polar Surface Area 411.43
Heavy Atoms 78.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 100967639
ChemSpider 29814607.0
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