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Timosaponin A Iii

CAT: 1299-RG-T010620-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-T010620-01Size:10 mg
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CAS Number
41059-79-4
Synonyms
Timosaponine A III; Filiferin B; (3β,5β,25S) -Spirostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside; (2S,3R,4S,5S,6R) -2- (((2R,3R,4S,5R,6R) -4,5-dihydroxy-6- (hydroxymethyl) -2- (((2aR,4S,5'S,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR) -5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl) oxy) tetrahydro-2H-pyran-3-yl) oxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C39H64O13
Molecular Weight
740.93
Product Name Synonym
Timosaponine A III; Filiferin B; (3β,5β,25S) -Spirostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside; (2S,3R,4S,5S,6R) -2- (((2R,3R,4S,5R,6R) -4,5-dihydroxy-6- (hydroxymethyl) -2- (((2aR,4S,5'S,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR) -5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-yl) oxy) tetrahydro-2H-pyran-3-yl) oxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

Timosaponin A III

Timosaponin A-III is a natural product found in Anemarrhena asphodeloides. It has a role as a metabolite.

CAS Number41059-79-4
PubChem CID15953793
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC39H64O13
Molecular Weight740.9
XLogP3.3
Topological Polar Surface Area197
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count52
Formal Charge0
Complexity1270
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)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
InChIKey
MMTWXUQMLQGAPC-YXOKLLKRSA-N
Chemical Structure
2D Structure
2D structure of Timosaponin A III
CAS: 41059-79-4
CID: 15953793
Formula: C39H64O13
MW: 740.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.9
XLogP33.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass740.43469209
Monoisotopic Mass740.43469209
Topological Polar Surface Area197 Ų
Heavy Atom Count52
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19172536-01Timosaponin AIII
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