Itttdqp - ≥97% , CAS No.1375279-77-8

CAS: 1375279-77-8 Cat. No.: I1231690 Molecular Weight: 759.9 PubChem CID: 101578378

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CNC9=CC=CC=C98)C(=O)O)C1=O
• IUPAC Name: 3-(1H-indol-3-yl)-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)propanoic acid
• InChIKey: UHFFZPLLEXRHCZ-UHFFFAOYSA-N
• INCHI: 1S/C48H45N3O6/c1-3-5-7-9-13-28(14-10-8-6-4-2)50-44(52)34-21-17-30-32-19-23-36-43-37(24-20-33(41(32)43)31-18-22-35(45(50)53)42(34)40(30)31)47(55)51(46(36)54)39(48(56)57)25-27-26-49-38-16-12-11-15-29(27)38/h11-12,15-24,26,28,39,49H,3-10,13-14,25H2,1-2H3,(H,56,57)
• Isomeric SMILES: CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CNC9=CC=CC=C98)C(=O)O)C1=O
• PubChem CID: 101578378
• Molecular Weight: 759.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Isoquinolones and derivatives Alpha amino acids and derivatives 3-alkylindoles Pyridinones Substituted pyrroles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Phenanthrene - Isoquinolone - Alpha-amino acid or derivatives - Isoquinoline - 3-alkylindole - Indole - Indole or derivatives - Pyridinone - Substituted pyrrole - Pyridine - Pyrrole - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 759.900 g/mol
• XLogP3: 11.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 15
• Exact Mass: 759.331 Da
• Monoisotopic Mass: 759.331 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1470.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1