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Ilexsaponin B3

CAT: 0931-TN1763Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1763Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
109008-26-6
Target
Others
Related Pathways
Others
Bioactivity
Ilexoside K is a natural product from Ilex pubescens.
Smiles
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)CO7)CC6)[H])[H])([C@](C)(O)[C@@H](C)CC3)[H]
Molecular Formula
C47H76O18
Molecular Weight
929.1
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ilexsaponin B3

Ilexoside K has been reported in Ilex pubescens with data available.

CAS Number109008-26-6
PubChem CID21626434
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC47H76O18
Molecular Weight929.1
XLogP1
Topological Polar Surface Area295
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Heavy Atom Count65
Formal Charge0
Complexity1780
SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-39-35(57)33(55)31(53)25(19-49)62-39)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-40-36(29(51)23(50)20-60-40)64-38-34(56)32(54)30(52)24(18-48)61-38/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,43-,44+,45+,46+,47-/m0/s1
InChIKey
WICIOAMNFCXLEV-DYNXRCEFSA-N
Chemical Structure
2D Structure
2D structure of Ilexsaponin B3
CAS: 109008-26-6
CID: 21626434
Formula: C47H76O18
MW: 929.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight929.1
XLogP31
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count9
Exact Mass928.50316557
Monoisotopic Mass928.50316557
Topological Polar Surface Area295 Ų
Heavy Atom Count65
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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