AUO

(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid

Created:2018-11-28
Last modified:  2019-07-31

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Chemical Details

Formal Charge0
Atom Count116
Chiral Atom Count21
Bond Count122
Aromatic Bond Count0
2D diagram of AUO
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Chemical Component Summary

Name(8alpha,9beta,10alpha,13alpha)-13-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl]oxy}kaur-16-en-18-oic acid
Systematic Name (OpenEye OEToolkits)n/a
FormulaC38 H60 O18
Molecular Weight804.872
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCC1C(O)C(O)C(C(O1)OC2C(C(CO)OC(C2OC3OC(CO)C(C(C3O)O)O)OC76C(=C)/CC5(CCC4C(C(O)=O)(CCCC4(C5CC6)C)C)C7)O)O
SMILESCACTVS3.385C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)O
Canonical SMILESCACTVS3.385 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O
InChIInChI1.03 InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1
InChIKeyInChI1.03 DRSKVOAJKLUMCL-MMUIXFKXSA-N

Related Resource References

Resource NameReference
PubChem 21593623