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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

Ecabet Sodium
1 2D Structure

Ecabet Sodium

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 Weight 402.5 g/mol
Molecular Formula C20H27NaO5S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass402.14768941 g/mol
Monoisotopic Mass402.14768941 g/mol
Topological Polar Surface Area103 Ų
Heavy Atom Count27
Formal Charge0
Complexity672
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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.)


API Reference Price

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16-Mar-2021
11-May-2022
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