16,17-Dihydroxyviolanthrone - ≥95% , CAS No.128-59-6

CAS: 128-59-6 Cat. No.: D302330 분자식: C₃₄H₁₆O₄ 분자량: 488.49

GRADE & PURITY ≥95%

Synonyms

W-108372 | 16,17-Dihydroxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione | 16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | Dinaphtho[1,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dihydroxy- | UNII-GA294C8LU4 | 30,34-dihydroxynonacyclo

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

동의어

W-108372 | 16,17-Dihydroxyanthra[9,1,2-cde]-benzo[rst]pentaphene-5,10-dione | 16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione | Dinaphtho[1,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dihydroxy- | UNII-GA294C8LU4 | 30,34-dihydroxynonacyclo

사양 및 순도

≥95%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: C1=CC=C2C(=C1)C3=CC(=C4C5=C(C=CC(=C35)C2=O)C6=C7C4=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)O)O
• IUPAC Name: 30,34-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
• InChIKey: MGYICCKROPVHMA-UHFFFAOYSA-N
• INCHI: 1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H
• 이성체 SMILES: C1=CC=C2C(=C1)C3=CC(=C4C5=C(C=CC(=C35)C2=O)C6=C7C4=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)O)O
• 분자량: 488.49
• Reaxy-Rn: 2030453
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2030453&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Phenanthrols Anthracenes Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrol - Phenanthrene - Anthracene - 1-naphthol - 2-naphthol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
• 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 488.500 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 488.105 Da
• Monoisotopic Mass: 488.105 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 942.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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