Triptobenzene H , CAS No.146900-55-2

CAS: 146900-55-2 Cat. No.: T1231214 PubChem CID: 53363843

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Specifications

保管条件

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入荷

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アクションタイプ

INHIBITOR

名前と識別子

カノニカル・スマイル

CC1=C(CCC2(C1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O

IUPAC Name

(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

InChIKey

NZQIHCWNAMEWEW-KKSFZXQISA-N

INCHI

1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1

異性体SMILES

CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O

代替CAS番号

146900-55-2

PubChem CID

53363843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: 17-oxosteroids Diterpenoids Hydrophenanthrenes Tetralins Cumenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Abietane diterpenoid - Diterpenoid - 17-oxosteroid - Oxosteroid - Hydrophenanthrene - Phenanthrene - Tetralin - Cumene - Anisole - Phenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
• 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: 344.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 344.199 Da
• Monoisotopic Mass: 344.199 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 566.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 146900-55-2. InChIKey NZQIHCWNAMEWEW-KKSFZXQISA-N.

What documentation is provided?

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