PURPUREA GLYCOSIDE A

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII L9D69XZ4TF
EPA CompTox DTXSID201315399

Structure

InChI Key BZJBLHNKKRCQEQ-ZFCLPHBQSA-N
Smiles C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@@H]2[C@H](O[C@@H](C[C@@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6CC[C@]8(C7(CC[C@@H]8C9=CC(=O)OC9)O)C)C)C)O)O
InChI
InChI=1S/C47H74O18/c1-21-41(63-36-17-31(50)42(22(2)59-36)64-37-18-32(51)43(23(3)60-37)65-44-40(55)39(54)38(53)33(19-48)62-44)30(49)16-35(58-21)61-26-8-11-45(4)25(15-26)6-7-29-28(45)9-12-46(5)27(10-13-47(29,46)56)24-14-34(52)57-20-24/h14,21-23,25-33,35-44,48-51,53-56H,6-13,15-20H2,1-5H3/t21-,22-,23-,25-,26+,27-,28+,29-,30+,31+,32+,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46-,47+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H74O18
Molecular Weight 926.49
AlogP 1.07
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 261.98
Heavy Atoms 65.0

Cross References

Resources Reference
CAS NUMBER 19855-40-4
NORMAN SUSDAT
FDA SRS L9D69XZ4TF
PubChem 13178063
ChemSpider 103882756.0
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