(3Β,5Β,22Α)-26-(Β-D-GLUCOPYRANOSYLOXY)-22-HYDROXYFUROSTAN-3-YL 2-O-Β-D-GLUCOPYRANOSYL-Β-D-GLUCOPYRANOSIDE (OFFICINALISNIN I)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID501110526

Structure

InChI Key SORUXVRKWOHYEO-GFLMTWJHSA-N
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19?,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H76O19
Molecular Weight 920.5
AlogP -1.78
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 13.0
Polar Surface Area 307.37
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 57944-18-0
NORMAN SUSDAT
PubChem 441889
ChemSpider 390465.0
CONTENTS