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Sodium Aescinate

CAT: 0013-GTR19154880Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154880Size:20 mg
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Description
Sodium Aescinate is a compound with a purity of > 98%, a CAS number of 20977-05-3, and a molecular weight of 1124.2.
CAS Number
20977-05-3
Purity
> 98%
Molecular Formula
C54H84NaO23
Molecular Weight
1124.2
Notes
For research use only.
Applications Notes
Triterpenoids

Chemical Information

Escin, sodium salt
CAS Number20977-05-3
PubChem CID3084345
IUPAC Namesodium (2S,3S,4S,5R,6R)-6-[[(1R,3S,8S,20S)-22-[(3-acetyloxy-2-methylbutanoyl)oxymethyl]-21-hydroxy-8-(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-en-9-yl]oxy]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC54H84NaO23+
Molecular Weight1124.2
Topological Polar Surface Area357
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count23
Rotatable Bond Count16
Heavy Atom Count78
Formal Charge1
Complexity2230
SMILES
CC(C(C)OC(=O)C)C(=O)OCC12[C@H]3C[C@@]4(C(=CCC5C4(CCC6C5(CCC([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C1CC([C@@H](C2O)O3)(C)C)C.[Na+]
InChI
InChI=1S/C54H84O23.Na/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47;/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67);/q;+1/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?;/m1./s1
InChIKey
OJTQULAMLNBGOY-RRKCPRGASA-N
Chemical Structure
2D Structure
2D structure of Escin, sodium salt
CAS: 20977-05-3
CID: 3084345
Formula: C54H84NaO23+
MW: 1124.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1124.2
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count23
Rotatable Bond Count16
Exact Mass1123.53010820
Monoisotopic Mass1123.53010820
Topological Polar Surface Area357 Ų
Heavy Atom Count78
Formal Charge1
Complexity2230
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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