Senegenin - analytical standard, ≥99% , CAS No.1260-04-4

CAS: 1260-04-4 Cat. No.: S102724 Summenformel: C₂₉H₄₄O₆ Molekulargewicht: 537.13 PubChem CID: 12442765

GRADE & PURITY Analytical standard, ≥99%

Synonyms

27-Norolean-13-ene-23,28-dioic acid, 2,3-dihydroxy-, (2beta,3beta,4alpha)- | (2beta,3beta,4alpha)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid | 27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 2,3-DIHYDROXY-, (2.BETA.,3.BETA.,4.ALPHA.)- | 27-NOROLEAN-13-ENE-23,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

27-Norolean-13-ene-23,28-dioic acid, 2,3-dihydroxy-, (2beta,3beta,4alpha)- | (2beta,3beta,4alpha)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid | 27-NOROLEAN-13-ENE-23,28-DIOIC ACID, 2,3-DIHYDROXY-, (2.BETA.,3.BETA.,4.ALPHA.)- | 27-NOROLEAN-13-ENE-23,

Spezifikationen & Reinheit

analytical standard, ≥99%

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Note

Analytischer Standard

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 508816641
• Kanonisches Lächeln: CC1(CCC2(CCC3=C(C2C1)CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C(=O)O)C
• IUPAC Name: (2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
• InChIKey: VZRKWGPIZJDNHC-LUNVCWBOSA-N
• INCHI: 1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1
• Isomere SMILES: C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
• PubChem CID: 12442765
• Molekulargewicht: 537.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Hydroxysteroids
        • Ebene5 12-hydroxysteroids
          • Ebene6 12-alpha-hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: 12-hydroxysteroids
• Direct Parent: 12-alpha-hydroxysteroids
• Alternative Parents: Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives 1,2-diols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 12-alpha-hydroxysteroid - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Cyclic alcohol - Secondary alcohol - 1,2-diol - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 12-alpha-hydroxysteroids. These are hydroxysteroids carrying a alpha-hydroxyl group at the 12-position.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 488.700 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 488.314 Da
• Monoisotopic Mass: 488.314 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 984.000
• 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