Dedihydromitomycin B , CAS No.15973-07-6

CAS: 15973-07-6 Cat. No.: D1245235 分子式: C₁₆H₁₇N₃O₅ 分子量: 331.32 PubChem CID: 27590

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3=C2COC(=O)N)N4C)OC
• IUPAC Name: (11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
• InChIKey: FSJQMPDKDHPEJH-UHFFFAOYSA-N
• INCHI: 1S/C16H17N3O5/c1-6-13(20)12-9(14(21)15(6)23-3)7(5-24-16(17)22)10-11-8(18(11)2)4-19(10)12/h8,11H,4-5H2,1-3H3,(H2,17,22)
• 異性体SMILES: CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3=C2COC(=O)N)N4C)OC
• PubChem CID: 27590
• 分子量: 331.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolequinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolequinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Mitomycins, mitosane and mitosene derivatives
• Alternative Parents: Pyrrolizines Aryl ketones Aralkylamines Substituted pyrroles Vinylogous esters Vinylogous amides Heteroaromatic compounds Carbamate esters Trialkylamines Organic carbonic acids and derivatives Aziridines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Mitosane core - Pyrrolizine - Aryl ketone - Aralkylamine - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous ester - Vinylogous amide - Carbamic acid ester - Ketone - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Aziridine - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as mitomycins, mitosane and mitosene derivatives. These are a group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives.
• 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

化学的性質と物理的性質

• 分子量: 331.320 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 331.117 Da
• Monoisotopic Mass: 331.117 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 675.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1