Structure Database (LMSD)

Systematic Name
26-O-β-d-glucopyranosyl-(22S, 25S)-furostan-22,25-epoxy-1β,3β,26-triol-3-O-β-d-glucopyranoside
Synonyms
LM ID
LMST01090014
Status
Active
Exact Mass
Calculate m/z
772.424525
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
CUNUDMSLBOGLFM-ZGZXFPDYSA-N
InChi (Click to copy)
InChI=1S/C39H64O15/c1-17-27-23(53-39(17)10-9-36(2,54-39)16-49-34-32(47)30(45)28(43)24(14-40)51-34)13-22-20-6-5-18-11-19(50-35-33(48)31(46)29(44)25(15-41)52-35)12-26(42)38(18,4)21(20)7-8-37(22,27)3/h17-35,40-48H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-/m0/s1
SMILES (Click to copy)
[C@H]1(O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@@](CO[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)(C)CC6)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1)C

References

Reference
Furospirostanol and spirostanol saponins from the rhizome of Tupistra chinensis and their cytotoxic and anti-inflammatory activities
Tetrahedron 2016
DOI: 10.1016/j.tet.2015.11.012

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rohdea chinensis (#927809)
Magnoliopsida (#3398)
Furospirostanol and spirostanol saponins from the rhizome of Tupistra chinensis and their cytotoxic and anti-inflammatory activities,
Tetrahedron, 2016

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 716.23
Topological Polar Surface Area 245.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 4.68
Molar Refractivity 194.99

Admin

Created at
1st Apr 2021
Updated at
1st Apr 2021