Digoxigenin - ≥97% , CAS No.1672-46-4

CAS: 1672-46-4 Cat. No.: D336729 分子式: C₂₃H₃₄O₅ 分子量: 390.51 Beilstein Registry Number: 96479 EC番号: 216-806-2

グレード＆純度 ≥97%

Synonyms

4-((3S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one|Digoxigenin|DIGOXIGENIN [HSDB]|5beta,20(22)-Cardenolide-3beta,12beta,14-triol|Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta,12.beta.)-|3.BETA.,12.BETA.,14-TRIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE|CARDOGENEN-(20:22)-TRIOL-(3-beta,12,14)|DIGOXIGENIN [MI]|Card-20(22)-enolide, 3,12,14-trihydroxy-, (3ss,5ss,12ss)-|DIGOXIN IMPURITY C [EP IMPURITY]|CS337|5-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-|Digoxigenine|(3beta,5beta,12beta)-3,12,14-Trihydroxycard-20(22)-enolide|3-beta,12,14-Trioxy-carden-(20:22)-olid [German]|Lanadigenin|3beta,12beta,14-trihydroxy-5beta-card-20(22)-enolide|Cardogenen-(20:22)-triol-(3-beta,12,14) [German]|Lanadigigenin|3beta,12beta,14beta,21-Tetrahydroxy-20(22)-norcholenic acid lactone|Card-20(22)-enolide, 3,12,14-trihydroxy-, (3-beta,5-beta,12-beta)-|Card-20(22)-enolide, 3,12,14-trihydroxy-, (3beta,5beta,12beta)-|delta-sup(20:22)-3-beta,12-beta,14,21-Tetrahydroxynorcholenic acid lactone|3-beta,12,14-Trioxy-carden-(20:22)-olid|3beta,12beta,14-Trihydroxy-5beta,20(22)-cardenolide|4-((3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one|3-beta,12,14-Trioxy-digen-(20:22)-olid [German]|3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Digoxigenin is a steroid used as a probe in the detection of different viruses.

仕様

同義語

4-((3S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one | Digoxigenin | DIGOXIGENIN [HSDB] | 5beta,20(22)-Cardenolide-3beta,12beta,14-triol | Card-20(22)-enolide, 3,12,14-trihydroxy-, (3.beta.,5.beta,12.beta.)- | 3.BETA.,12.BETA.,14-TRIHYDROXY-5.BETA.-CARD-20(22)-E もっと見る

仕様と純度

≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

パブケム・シド

488182129

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182129

カノニカル・スマイル

CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

IUPAC Name

3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

InChIKey

SHIBSTMRCDJXLN-KCZCNTNESA-N

INCHI

1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1

異性体SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

WGKドイツ

3

RTECS

FH5390000

分子量

390.51

Beilstein

96479

Reaxy-Rn

1298841

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1298841&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Cardenolides and derivatives
• Alternative Parents: 3-beta-hydroxysteroids 14-hydroxysteroids 12-hydroxysteroids Butenolides Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-skeleton - 3-hydroxysteroid - 3-beta-hydroxysteroid - 12-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 2-furanone - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Carboxylic acid ester - Secondary alcohol - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as cardenolides and derivatives. These are steroid lactones containing a furan-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• External Descriptors: Cardanolides and derivatives

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

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SLCO4C1 Tchem Solute carrier organic anion transporter family member 4C1 (1 Activities)

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HT-29 (80576 Activities)

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MCF7 (126967 Activities)

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TK-10 (45540 Activities)

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UACC-62 (47335 Activities)

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HepG2 (196354 Activities)

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MDA-MB-435 (38290 Activities)

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MDA-MB-231 (73002 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)

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GMNN Tbio Geminin (128009 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)

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Vero (26788 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in chloroform, and water (partly).
• 屈折率: n20D1.61 (Predicted)
• 沸点（°C）: 589.37° C at 760 mmHg (Predicted)
• 融点（°C）: 222° C (lit.)
• 分子量: 390.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 390.241 Da
• Monoisotopic Mass: 390.241 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 718.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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: 1