Flucloronide , CAS No.3693-39-8

CAS: 3693-39-8 Cat. No.: F347971 분자식: C₂₄H₂₉Cl₂FO₅ 분자량: 487.39 EC 번호: 223-010-9 PubChem CID: 20054914

Synonyms

Acetonide de fluclorolone [INN-French] | Acetonide de fluclorolone | 9,11beta-Dichloro-6alpha-fluoro-16alpha,17,21-trihydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone | Fluclorolone acetonide | EN300-19744561 | Fluclorolone acetonide [I

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

Acetonide de fluclorolone [INN-French] | Acetonide de fluclorolone | 9,11beta-Dichloro-6alpha-fluoro-16alpha,17,21-trihydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone | Fluclorolone acetonide | EN300-19744561 | Fluclorolone acetonide [I

보관 조건

Store at 2-8°C

배송

Wet ice

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이름과 식별자

• 정식 스마일: CC1(OC2CC3C4CC(C5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)Cl)Cl)C)F)C
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• InChIKey: NJNWEGFJCGYWQT-VSXGLTOVSA-N
• INCHI: 1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
• 이성체 SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)Cl)Cl
• PubChem CID: 20054914
• 분자량: 487.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Hydroxysteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-oxo delta-1,4-steroids Halogenated steroids Delta-1,4-steroids Ketals 1,3-dioxolanes Alpha-hydroxy ketones Cyclic ketones Oxacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Alkyl chlorides Organochlorides Organofluorides Primary alcohols
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 21-hydroxysteroid - Progestogin-skeleton - 20-oxosteroid - Pregnane-skeleton - 6-halo-steroid - 11-halo-steroid - Halo-steroid - 9-halo-steroid - 3-oxo-delta-1,4-steroid - Oxosteroid - 3-oxosteroid - Delta-1,4-steroid - Ketal - Alpha-hydroxy ketone - Meta-dioxolane - Ketone - Cyclic ketone - Acetal - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - Alcohol - Primary alcohol - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• 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: 487.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 486.138 Da
• Monoisotopic Mass: 486.138 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 964.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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