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

CAS: 1260-04-4 Cat. No.: S102724 Formula: C₂₉H₄₄O₆ Molecular Weight: 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

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,

Specifications & Purity

analytical standard, ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥99%

Names and Identifiers

Pubchem Sid

508816641

Canonical Smiles

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

Isomeric 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

Molecular Weight

537.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Hydroxysteroids
        • Level5 12-hydroxysteroids
          • Level6 12-alpha-hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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