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Chemistry

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Also known as: Sodium aescinate, 20977-05-3, Escin monosodium salt, Escin, sodium salt, Na-aescinat, Aescin sodium salt

Molecular Formula

C₅₄H₈₄NaO₂₃+

Molecular Weight

1124.2 g/mol

InChI Key

OJTQULAMLNBGOY-RRKCPRGASA-N

1 2D Structure

Sodium Aescinate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(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

2.1.2 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

2.1.3 InChI Key

OJTQULAMLNBGOY-RRKCPRGASA-N

2.1.4 Canonical SMILES

CC(C(C)OC(=O)C)C(=O)OCC12C3CC(C(C1O)OC2CC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)(C)C.[Na+]

2.1.5 Isomeric 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+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Sodium Aescinate

2.2.2 Depositor-Supplied Synonyms

1. Sodium Aescinate

2. 20977-05-3

3. Escin Monosodium Salt

4. Escin, Sodium Salt

5. Na-aescinat

6. Aescin Sodium Salt

7. Aescusan Sodium Salt

8. Sodium-aescinate

9. Escin,monosodiumsalt

10. Einecs 244-133-4

11. A-4760

12. Akos026750634

13. D85121

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₅₄H₈₄NaO₂₃+
Molecular Weight	1124.2 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	16
Exact Mass	1123.53010820 g/mol
Monoisotopic Mass	1123.53010820 g/mol
Topological Polar Surface Area	357 Å²
Heavy Atom Count	78
Formal Charge	1
Complexity	2230
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2