PURPUREA GLYCOSIDE B

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 3886JX8V4C
EPA CompTox DTXSID501319069

Structure

InChI Key GUXZNBKFWVYHTD-BSRJTRJGSA-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(C[C@@H]([C@@H]8C9=CC(=O)OC9)O)O)C)C)C)O)O
InChI
InChI=1S/C47H74O19/c1-20-41(64-35-15-29(50)42(21(2)60-35)65-36-16-30(51)43(22(3)61-36)66-44-40(56)39(55)38(54)32(18-48)63-44)28(49)14-34(59-20)62-25-8-10-45(4)24(13-25)6-7-27-26(45)9-11-46(5)37(23-12-33(53)58-19-23)31(52)17-47(27,46)57/h12,20-22,24-32,34-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,32-,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46-,47+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H74O19
Molecular Weight 942.48
AlogP 0.04
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 282.21
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 19855-39-1
NORMAN SUSDAT
FDA SRS 3886JX8V4C
PubChem 13690054
ChemSpider 67159549.0
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