DIOSCIN

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 3B95U4OLWV
EPA CompTox DTXSID50903916

Structure

InChI Key VNONINPVFQTJOC-IOJPLSKKSA-N
Smiles C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27?,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H72O16
Molecular Weight 868.48
AlogP 1.24
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 235.68
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 19057-60-4
NORMAN SUSDAT
FDA SRS 3B95U4OLWV
PubChem 119245
ChemSpider 140549.0
CONTENTS