Cabralealactone - ≥98% , CAS No.19865-87-3

CAS: 19865-87-3 Cat. No.: C1284412 Formula: C₂₇H₄₂O₃ Molecular Weight: 414.6 PubChem CID: 44421647

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: CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C
• IUPAC Name: (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
• InChIKey: NOLGXQBEFHYZHI-QPBHWVAKSA-N
• INCHI: 1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1
• Isomeric SMILES: C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C
• Alternate CAS: 19865-87-3
• PubChem CID: 44421647
• Molecular Weight: 414.6

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: Steroid lactones 3-oxo-5-alpha-steroids 14-alpha-methylsteroids Gamma butyrolactones Tetrahydrofurans Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroid lactone - 3-oxosteroid - Oxosteroid - 14-alpha-methylsteroid - 3-oxo-5-alpha-steroid - Steroid - Gamma butyrolactone - Tetrahydrofuran - Lactone - Ketone - Carboxylic acid ester - Cyclic ketone - Organoheterocyclic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: gamma-lactone - tetracyclic triterpenoid - cyclic terpene ketone

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: 414.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 414.313 Da
• Monoisotopic Mass: 414.313 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 785.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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