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Aescine

CAT: 0127-OR1027696-04Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1027696-04Size:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6805-41-0
Synonyms
(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
Purity
97%
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

Chemical Information

Escin

Sodium aescinate is under investigation in clinical trials for its potential to treat cerebral conditions, including NCT04247659 (studying the relationship between asymmetric vascular sign of cortex and prognosis in massive cerebral infarction) and NCT05263167 (aimed at reducing edema after intracerebral hemorrhage).

CAS Number6805-41-0
PubChem CID6433489
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-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-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid;(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-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-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC110H172O48
Molecular Weight2262.5
Topological Polar Surface Area776
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count48
Rotatable Bond Count32
Heavy Atom Count158
Formal Charge0
Complexity2300
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(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.C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(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/2C55H86O24/c2*1-10-23(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/h2*10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+;23-10-/t2*26?,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+/m11/s1
InChIKey
YFESOSRPNPYODN-RSMWSHJLSA-N
Chemical Structure
2D Structure
2D structure of Escin
CAS: 6805-41-0
CID: 6433489
Formula: C110H172O48
MW: 2262.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2262.5
Hydrogen Bond Donor Count26
Hydrogen Bond Acceptor Count48
Rotatable Bond Count32
Exact Mass2262.1051620
Monoisotopic Mass2261.1018072
Topological Polar Surface Area776 Ų
Heavy Atom Count158
Formal Charge0
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count46
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
OR1101477-01Sodium Aescinate

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