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Beta-Escin

CAT: 0013-GTR19156445-02Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19156445-02Size:1 g
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Description
Beta-Escin is a natural mixture of triterpenoid saponins isolated from horse chestnut (Aesculus hippocastanum) seeds, can be used as a vasoprotective anti-inflammatory, anti-edematous and anti-nociceptive agent.
CAS Number
11072-93-8
Product Name Alternative
AESCINE | B-escin
Purity
>98% (HPLC)
Solubility
DMSO:95mg/mL (84 mM)
Smiles
C/C=C (\C) /C (=O) OC1[C@@H] (C2 ([C@@H] (C[C@@]3 (C (=CCC4C3 (CCC5C4 (CCC ([C@]5 (C) CO) O[C@H]6[C@@H] ([C@H] ([C@@H] ([C@H] (O6) C (=O) O) O[C@H]7[C@@H] ([C@H] ([C@@H] ([C@H] (O7) CO) O) O) O) O) O[C@@H]8[C@@H] ([C@H] ([C@@H] ([C@H] (O8) CO) O) O) O) C) C) C2CC1 (C) C) C) O) CO) OC (=O) C
Molecular Formula
C55H86O24
Molecular Weight
1131.3
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(2S,3S,4S,5R,6R)-6-(((4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-((E)-2-Methylbut-2-Enoyl)Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl)Oxy)-4-Hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-5-((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxane-2-Carboxylic Acid

beta-Escin has been reported in Aesculus hippocastanum with data available.

CAS Number11072-93-8
PubChem CID16211024
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC55H86O24
Molecular Weight1131.3
XLogP0.7
Topological Polar Surface Area388
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Heavy Atom Count79
Formal Charge0
Complexity2300
SMILES
C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
InChI
InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1
InChIKey
AXNVHPCVMSNXNP-YSYFQUGBSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-6-(((4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-((E)-2-Methylbut-2-Enoyl)Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl)Oxy)-4-Hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-5-((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxane-2-Carboxylic Acid
CAS: 11072-93-8
CID: 16211024
Formula: C55H86O24
MW: 1131.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1131.3
XLogP30.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count24
Rotatable Bond Count16
Exact Mass1130.55090361
Monoisotopic Mass1130.55090361
Topological Polar Surface Area388 Ų
Heavy Atom Count79
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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