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Ecabet

Ecabet

Synopsis, Chemistry

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Also known as: 86408-72-2, Ecabet sodium salt, Ta-2711, Sulfodehydroabietic acid monosodium salt, 51mo2b2osb, Ta-2711e

Molecular Formula

C₂₀H₂₇NaO₅S

Molecular Weight

402.5 g/mol

InChI Key

RCVIHORGZULVTN-YGJXXQMASA-M

FDA UNII

51MO2B2OSB

1 2D Structure

Ecabet

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate

2.1.2 InChI

InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1

2.1.3 InChI Key

RCVIHORGZULVTN-YGJXXQMASA-M

2.1.4 Canonical SMILES

CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)S(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

51MO2B2OSB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-1-phenanthrenecarboxylic Acid 6-sodium Salt

2. 12-sulfodehydroabietic Acid

3. Ecabet

4. Ta 2711

5. Ta-2711

6. Ta-2711e

2.3.2 Depositor-Supplied Synonyms

1. 86408-72-2

2. Ecabet Sodium Salt

3. Ta-2711

4. Sulfodehydroabietic Acid Monosodium Salt

5. 51mo2b2osb

6. Ta-2711e

7. Gastrom

8. Ecabet Sodium [jan]

9. Unii-51mo2b2osb

10. Ecabet (sodium Salt)

11. Ecabet Monosodium

12. 12-sulfodehydroabietic Acid Monosodium Salt

13. Mls006010228

14. Ecabet Sodium [mart.]

15. Schembl1650174

16. Ecabet Sodium Salt [mi]

17. Ecabet Monosodium [who-dd]

18. Amy18112

19. Bcp11708

20. Mfcd00866896

21. Akos022171692

22. Ccg-268671

23. Smr004701309

24. E1224

25. Q27260913

26. 1-phenanthrenecarboxylic Acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, (1r-(1-alpha,4a-beta,10a-alpha))-, Monosodium Salt

27. 1-phenanthrenecarboxylic Acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-6-sulfo-, Monosodium Salt, (1r,4as,10ar)-

28. Sodium (4bs,8r,8ar)-8-carboxy-2-isopropyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate

29. Sodium (4bs,8r,8ar)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇NaO₅S
Molecular Weight	402.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	402.14768941 g/mol
Monoisotopic Mass	402.14768941 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	672
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Anti-Ulcer Agents

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

Anticarcinogenic Agents

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

Protease Inhibitors

Compounds which inhibit or antagonize biosynthesis or actions of proteases (ENDOPEPTIDASES). (See all compounds classified as Protease Inhibitors.)