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Polygalasaponin II

CAT: 1410-M32254-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Polygalasaponin F analog. Reference standards.
CAS Number
162857-62-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
959.12
Molecular Formula
C48H78O19
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Polygalasaponin II

Polygalasaponin II has been reported in Polygala japonica with data available.

CAS Number162857-62-7
PubChem CID11766431
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC48H78O19
Molecular Weight959.1
XLogP0.8
Topological Polar Surface Area315
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Heavy Atom Count67
Formal Charge0
Complexity1840
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C48H78O19/c1-21-29(53)32(56)35(59)39(62-21)65-37-34(58)31(55)26(19-50)64-41(37)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(52)38(66-40-36(60)33(57)30(54)25(18-49)63-40)45(5,20-51)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChIKey
IYMDTUUDLAHXGD-NDQJOVDZSA-N
Chemical Structure
2D Structure
2D structure of Polygalasaponin II
CAS: 162857-62-7
CID: 11766431
Formula: C48H78O19
MW: 959.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight959.1
XLogP30.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Exact Mass958.51373025
Monoisotopic Mass958.51373025
Topological Polar Surface Area315 Ų
Heavy Atom Count67
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count25
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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