Ecabet sodium - 10mM in DMSO , CAS No.86408-72-2

CAS: 86408-72-2 Cat. No.: E426426 Molecular Weight: 402.48 PubChem CID: 23663982

GRADE & PURITY 10mM in DMSO

Synonyms

ecabet sodium|86408-72-2|Ecabet sodium salt|TA-2711|Ecabet (sodium salt)|Sulfodehydroabietic acid monosodium salt|51MO2B2OSB|TA-2711E|Ecabet sodium hydrate|Gastrom|Ecabet sodium [JAN]|UNII-51MO2B2OSB|ECABET MONOSODIUM|12-Sulfodehydroabietic acid monosodiu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

ecabet sodium | 86408-72-2 | Ecabet sodium salt | TA-2711 | Ecabet (sodium salt) | Sulfodehydroabietic acid monosodium salt | 51MO2B2OSB | TA-2711E | Ecabet sodium hydrate | Gastrom | Ecabet sodium [JAN] | UNII-51MO2B2OSB | ECABET MONOSODIUM | 12-Sulfodehydroabietic acid monosodiu

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
• InChIKey: RCVIHORGZULVTN-YGJXXQMASA-M
• 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
• 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+]
• PubChem CID: 23663982
• Molecular Weight: 402.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Hydrophenanthrenes Tetralins 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Tetralin - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic sodium salt - Organic salt - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 402.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 402.148 Da
• Monoisotopic Mass: 402.148 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 672.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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