β-Methyl Digoxin - ≥96% , CAS No.30685-43-9

CAS: 30685-43-9 Cat. No.: M336720 Summenformel: C42H66O14 Molekulargewicht: 794.97 Beilstein Registry Number: 1339127 EG-Nummer: 250-292-0 PubChem CID: 443946

GRADE & PURITY ≥96%

Synonyms

CAS-30685-43-9 | IYJMSDVSVHDVGT-PEQKVOOWSA-N | SCHEMBL43349 | Metildigoxina [INN-Spanish] | Medigossina | Medigoxin (BAN) | Methyldigoxin, beta | .beta.-methyldigoxin | Medigoxina [Spanish] | Metildigoxin (INN) | Card-20(22)-enolide, 3-((O-2,6-dideoxy-4-O

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Übersicht

β-Methyl Digoxin is a cardiotonic methylated digoxin derivative.

Specifications

Synonyme

CAS-30685-43-9 | IYJMSDVSVHDVGT-PEQKVOOWSA-N | SCHEMBL43349 | Metildigoxina [INN-Spanish] | Medigossina | Medigoxin (BAN) | Methyldigoxin, beta | .beta.-methyldigoxin | Medigoxina [Spanish] | Metildigoxin (INN) | Card-20(22)-enolide, 3-((O-2,6-dideoxy-4-O

Spezifikationen & Reinheit

≥96%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads,FedEx DG Service

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥96%

Produkteigenschaften

• pKa: pKa: 13.5 (Predicted)

Namen und Kennungen

• Kanonisches Lächeln: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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: IYJMSDVSVHDVGT-PEQKVOOWSA-N
• INCHI: 1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
• Isomere SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)OC
• PubChem CID: 443946
• Molekulargewicht: 794.97
• Beilstein: 1339127

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Steroid lactones
        • Ebene5 Cardenolides and derivatives
          • Ebene6 Cardenolide glycosides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Cardenolides and derivatives
• Direct Parent: Cardenolide glycosides and derivatives
• Alternative Parents: Steroidal glycosides Oligosaccharides 12-hydroxysteroids 14-hydroxysteroids O-glycosyl compounds Oxanes Butenolides Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Acetals Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-glycoside - Steroidal glycoside - Oligosaccharide - 12-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - Glycosyl compound - O-glycosyl compound - 2-furanone - Oxane - Cyclic alcohol - Dihydrofuran - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary alcohol - Lactone - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Acetal - Dialkyl ether - Ether - Oxacycle - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide 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

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F2 Tclin Thrombin (11687 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO, methanol, pyridine, and chloroform. Insoluble in water.
• Brechungsindex: n20D1.59 (Predicted)
• Siedepunkt (°C): ~914.1° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 200-202° C (dec.)
• Molekulargewicht: 795.000 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 8
• Exact Mass: 794.445 Da
• Monoisotopic Mass: 794.445 Da
• Topological Polar Surface Area: 192.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 21
• 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