Cddo-tfea , CAS No.932730-52-4

CAS: 932730-52-4 Cat. No.: C1248599 PubChem CID: 17756663

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Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

ACTIVATOR

Names and Identifiers

• Canonical Smiles: CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)NCC(F)(F)F)C
• IUPAC Name: (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
• InChIKey: UBRASLQCAYTTEB-KPOXMGGZSA-N
• INCHI: 1S/C33H43F3N2O3/c1-27(2)10-12-32(26(41)38-18-33(34,35)36)13-11-31(7)24(20(32)16-27)21(39)14-23-29(5)15-19(17-37)25(40)28(3,4)22(29)8-9-30(23,31)6/h14-15,20,22,24H,8-13,16,18H2,1-7H3,(H,38,41)/t20-,22-,24-,29-,30+,31+,32-/m0/s1
• Isomeric SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)NCC(F)(F)F
• PubChem CID: 17756663

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Cyclohexenones Secondary carboxylic acid amides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Cyclohexenone - Carboxamide group - Ketone - Cyclic ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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: 572.700 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 572.323 Da
• Monoisotopic Mass: 572.323 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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