Escin

CAT: 1299-RG-E141408-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E141408-01Size:10 mg

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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

Aescin

Molecular Formula

C55H86O24

Molecular Weight

1131.27

Target Alternative Name

Escin

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 Number	6805-41-0
PubChem CID	6433489
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 Formula	C110H172O48
Molecular Weight	2262.5
Topological Polar Surface Area	776
Hydrogen Bond Donor Count	26
Hydrogen Bond Acceptor Count	48
Rotatable Bond Count	32
Heavy Atom Count	158
Formal Charge	0
Complexity	2300

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

CAS: 6805-41-0

CID: 6433489

Formula: C110H172O48

MW: 2262.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	2262.5
Hydrogen Bond Donor Count	26
Hydrogen Bond Acceptor Count	48
Rotatable Bond Count	32
Exact Mass	2262.1051620
Monoisotopic Mass	2261.1018072
Topological Polar Surface Area	776 Å²
Heavy Atom Count	158
Formal Charge	0
Complexity	2300
Isotope Atom Count	0
Defined Atom Stereocenter Count	46
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Escin

Chemical Information

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