SPIROSTAN-3-YL HEXOPYRANOSYL-(1-&GT

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID50975678

Structure

InChI Key DEXBUPZUMRUNGB-UHFFFAOYSA-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[C@H]6[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)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-37(55)39(62-41-36(54)34(52)32(50)28(16-47)59-41)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H74O18
Molecular Weight 902.49
AlogP -0.73
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 276.14
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 60267-24-5
NORMAN SUSDAT
PubChem 119081343
ChemSpider 2305844.0
CONTENTS