Lucidenic acid C - ≥98% , CAS No.95311-96-9

CAS: 95311-96-9 Cat. No.: L664435 PubChem CID: 20056103

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
• IUPAC Name: (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• InChIKey: XIMQDJNNBMWDIH-YAQOJFSYSA-N
• INCHI: 1S/C27H40O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-17,23,28-29,34H,7-12H2,1-6H3,(H,31,32)/t13-,14-,15+,16+,17+,23-,25+,26+,27+/m1/s1
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C
• Alternate CAS: 95311-96-9
• PubChem CID: 20056103
• MeSH Entry Terms: lucidenic acid C

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Trihydroxy bile acids, alcohols and derivatives 7-alpha-hydroxysteroids 3-beta-hydroxysteroids 14-alpha-methylsteroids 12-beta-hydroxysteroids 11-oxosteroids Cyclohexenones Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Trihydroxy bile acid, alcohol, or derivatives - Hydroxy bile acid, alcohol, or derivatives - Bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 11-oxosteroid - 15-oxosteroid - Oxosteroid - 14-alpha-methylsteroid - 3-beta-hydroxysteroid - 7-alpha-hydroxysteroid - 7-hydroxysteroid - 12-beta-hydroxysteroid - Steroid - Cyclohexenone - Cyclic alcohol - Ketone - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Polyol - Carboxylic acid - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 476.600 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 476.277 Da
• Monoisotopic Mass: 476.277 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 966.000
• 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