Sodium Dehydrocholate - ≥98% , CAS No.145-41-5

CAS: 145-41-5 Cat. No.: S302899 분자식: C₂₄H₃₃NaO₅ 분자량: 424.51 EC 번호: 205-652-1 PubChem CID: 23675007

GRADE & PURITY ≥98%

Synonyms

Biliron | Dycholium | Sodium 3,7,12-trioxo-5-beta-cholan-24-oate | Sodium 3,7,12-trioxo-5beta-cholan-24-oate | Q27292264 | Dilabil sodium | 1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropyl

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

biological activity

Dehydrocholic sodium is a hydrocholeretic, increasing bile output to clear increased bile acid load.

Specifications

동의어

Biliron | Dycholium | Sodium 3,7,12-trioxo-5-beta-cholan-24-oate | Sodium 3,7,12-trioxo-5beta-cholan-24-oate | Q27292264 | Dilabil sodium | 1-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropyl

사양 및 순도

≥98%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

Pubchem Sid

504769597

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769597

정식 스마일

CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.[Na+]

IUPAC Name

sodium;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

InChIKey

FKJIJBSJQSMPTI-CAOXKPNISA-M

INCHI

1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,16-,17+,18+,22+,23+,24-;/m1./s1

이성체 SMILES

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

PubChem CID

23675007

분자량

424.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Bile acids, alcohols and derivatives
• Alternative Parents: 7-oxosteroids 3-oxo-5-beta-steroids Cyclic ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bile acid, alcohol, or derivatives - 3-oxosteroid - 12-oxosteroid - Oxosteroid - 7-oxosteroid - 3-oxo-5-beta-steroid - Carboxylic acid salt - Ketone - Cyclic ketone - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic sodium salt - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic salt - Organic oxide - Organic cation - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.
• 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

관련 대상(비인간)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : ≥ 25 mg/mL (58.89 mM)
• 감도: Moisture sensitive
• 특정 회전[α]: [α]D 27° (C=5,H2O)
• 분자량: 424.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 424.223 Da
• Monoisotopic Mass: 424.223 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 763.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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