6-Ketoestrone - ≥95% , CAS No.1476-34-2

CAS: 1476-34-2 Cat. No.: K345555 분자식: C₁₈H₂₀O₃ 분자량: 284.35

GRADE & PURITY ≥95%

Synonyms

BDBM50370698 | SCHEMBL1977286 | 6-Oxoestrone | 6-oxo-estrone | (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione | PD182995 | 3-Hydroxyestra-1,3,5(10)-triene-6,17-dione | 6-Keto Estrone | (8R,9S,13S,14S

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

BDBM50370698 | SCHEMBL1977286 | 6-Oxoestrone | 6-oxo-estrone | (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione | PD182995 | 3-Hydroxyestra-1,3,5(10)-triene-6,17-dione | 6-Keto Estrone | (8R,9S,13S,14S

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 508810211
• 정식 스마일: CC12CCC3C(C1CCC2=O)CC(=O)C4=C3C=CC(=C4)O
• IUPAC Name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
• InChIKey: JOVYPIGRPWIXHQ-ONUSSAAZSA-N
• INCHI: 1S/C18H20O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,19H,4-7,9H2,1H3/t12-,13-,15+,18+/m1/s1
• 이성체 SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=C3C=CC(=C4)O
• 분자량: 284.35
• Reaxy-Rn: 1994605
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1994605&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 6-oxosteroids 3-hydroxysteroids 17-oxosteroids Phenanthrenes and derivatives Tetralins Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-oxosteroid - Oxosteroid - 6-oxosteroid - Phenanthrene - Tetralin - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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

관련 대상(인간)

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (1 Activities)

Discover Target: HSD17B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 분자량: 284.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 284.141 Da
• Monoisotopic Mass: 284.141 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 485.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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