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
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
