Clocinnamox , CAS No.C668976

CAS: C668976 Cat. No.: C668976 分子式: C₂₉H₂₉ClN₂O₄ 分子量: 505 PubChem CID: 6540640

Synonyms

clocinnamox|C-CAM|14beta-4''-Chlorocinnamoylaminodihydronormorphinone|1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-(17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-17-yl]-3-(4-chlorophenyl)-(E)-2-propenamide(Clocinnamox (C-CAM))|14Beta-4'-Chlorocinnamoylaminodihydronormorphinone|(2E)-3-(4-chlorophenyl)-N-[(1R,13R,17S)-4-(cyclopropylmethyl)-10-hydroxy-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-17-yl]prop-2-enamide

Storage

Room temperature

仕様

同義語

clocinnamox | C-CAM | 14beta-4''-Chlorocinnamoylaminodihydronormorphinone | 1N-[4-cyclopropylmethyl-10-hydroxy-14-oxo-(17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-17-yl]-3-(4-chlorophenyl)-(E)-2-propenamide(Clocinnamox (C-CAM)) | 14Beta-4'-Chlorocinnamoylaminodihydronormorphinone | (2E)-3-(4-chlorophenyl) もっと見る

保管条件

Room temperature

製品の性質

ALogP

4.6

名前と識別子

カノニカル・スマイル

C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)NC(=O)C=CC7=CC=C(C=C7)Cl

IUPAC Name

(E)-N-[(4R,4aS,7aR,12bR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-3-(4-chlorophenyl)prop-2-enamide

InChIKey

RAURUSFBVQLAPW-DNIKMYEQSA-N

INCHI

1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23-,27+,28+,29-/m1/s1

異性体SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)NC(=O)/C=C/C7=CC=C(C=C7)Cl

PubChem CID

6540640

分子量

505

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Cinnamic acid amides Isoquinolones and derivatives Tetralins Coumarans Styrenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Chlorobenzenes Piperidines Aryl chlorides Secondary carboxylic acid amides Trialkylamines Amino acids and derivatives Ketones Oxacyclic compounds Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Cinnamic acid or derivatives - Cinnamic acid amide - Isoquinolone - Tetralin - Coumaran - Styrene - Alkyl aryl ether - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Aralkylamine - Monocyclic benzene moiety - Piperidine - Aryl halide - Aryl chloride - Secondary carboxylic acid amide - Tertiary amine - Ketone - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organic oxygen compound - Amine - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 505.000 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 504.182 Da
• Monoisotopic Mass: 504.182 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 946.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1