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SMILAGENIN ACETATE

CAT: 1410-M19805-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Smilagenin acetate is a sapogenin derivative extracted from patent US20030004147A1.
CAS Number
4947-75-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
458.67
Molecular Formula
C29H46O4
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Smilagenin acetate
CAS Number4947-75-5
PubChem CID225766
IUPAC Name[(1R,2S,4S,5'R,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] acetate
Molecular FormulaC29H46O4
Molecular Weight458.7
XLogP7.1
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity796
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)OC(=O)C)C)C)C)OC1
InChI
InChI=1S/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
InChIKey
LVRAKYNQYKVPIK-BSPYNPCNSA-N
Chemical Structure
2D Structure
2D structure of Smilagenin acetate
CAS: 4947-75-5
CID: 225766
Formula: C29H46O4
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass458.33960994
Monoisotopic Mass458.33960994
Topological Polar Surface Area44.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity796
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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