Tauroursodeoxicolato de sódio - Moligand™, ≥98% , CAS No.35807-85-3

CAS: 35807-85-3 Cat. No.: S303531 Fórmula: C₂₆H₄₄NO₆SNa Peso molecular: 521.7 Número CE: 684-593-7 PubChem CID: 46782978

GRADE & PURITY Moligand™, ≥98%

Synonyms

6X4JLR867N | UNII-6X4JLR867N | Tauroursodeoxycholate sodium salt | Tauroursodeoxycholic acidsodium salt | Tauroursodeoxycholic acid sodium salt | Tauroursodeoxycholate Sodium | sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimeth

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Specifications

Sinónimos

6X4JLR867N | UNII-6X4JLR867N | Tauroursodeoxycholate sodium salt | Tauroursodeoxycholic acidsodium salt | Tauroursodeoxycholic acid sodium salt | Tauroursodeoxycholate Sodium | sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimeth

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488201359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488201359

Sorrisos canónicos

CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]

IUPAC Name

sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

InChIKey

IYPNVUSIMGAJFC-JUWYWQLMSA-M

INCHI

1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;/m1./s1

SMILES isoméricas

C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]

PubChem CID

46782978

Peso molecular

521.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Taurinated bile acids and derivatives
• Alternative Parents: Dihydroxy bile acids, alcohols and derivatives 7-alpha-hydroxysteroids 3-alpha-hydroxysteroids N-acyl amines Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Taurinated bile acid - Dihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - 7-hydroxysteroid - 7-alpha-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Fatty acyl - N-acyl-amine - Fatty amide - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Organic alkali metal salt - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as taurinated bile acids and derivatives. These are bile acid derivatives containing a taurine conjugated to the bile acid moiety.
• 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

Propriedades químicas e físicas

• Solubilidade: ≥26.1 mg/mL in DMSO; ≥2.61 mg/mL in EtOH with gentle warming and ultrasonic; ≥8.42 mg/mL in H2O
• Sensibilidade: Moisture sensitive
• Peso molecular: 521.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 521.279 Da
• Monoisotopic Mass: 521.279 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 864.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

XLogP3