16,17-Epoxyprogesterone - ≥98% , CAS No.1097-51-4

CAS: 1097-51-4 Cat. No.: E189656 Formula: C₂₁H₂₈O₃ Peso molecolare: 328.45

QUALITÀ & PUREZZA ≥98%

Synonyms

16a,17a-Epoxy-4-Pregnen-3,20-Dione | 16alpha,17alpha-Epoxy-4-pregnen-3,20-dione | F2DR02G069 | HMS2090P21 | 16.ALPHA.,17-EPOXYPREGN-4-ENE-3,20-DIONE | Pregn-4-ene-3,20-dione, 16-alpha,17-epoxy- | 16.ALPHA.,17.ALPHA.-EPOXYPROGESTERONE | 16.ALPHA.,17.ALPHA.

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

16a,17a-Epoxy-4-Pregnen-3,20-Dione | 16alpha,17alpha-Epoxy-4-pregnen-3,20-dione | F2DR02G069 | HMS2090P21 | 16.ALPHA.,17-EPOXYPREGN-4-ENE-3,20-DIONE | Pregn-4-ene-3,20-dione, 16-alpha,17-epoxy- | 16.ALPHA.,17.ALPHA.-EPOXYPROGESTERONE | 16.ALPHA.,17.ALPHA.

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488187283

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187283

Sorrisi canonici

CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C

IUPAC Name

(1R,2S,4R,6S,7S,10S,11R)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

InChIKey

LHNVKVKZPHUYQO-SRWWVFQWSA-N

INCHI

1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

Isomeri SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C

Peso molecolare

328.45

Reaxy-Rn

314535

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=314535&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-oxo delta-4-steroids Delta-4-steroids Naphthopyrans Naphthalenes Cyclohexenones Pyrans Oxanes Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - Delta-4-steroid - Naphthopyran - Naphthalene - Cyclohexenone - Pyran - Oxane - Ketone - Cyclic ketone - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: corticosteroid hormone

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

Obiettivi associati (umani)

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (2 Activities)

Discover Target: CYP17A1

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

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

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

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Discover Target: CYP17A1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 328.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 328.204 Da
• Monoisotopic Mass: 328.204 Da
• Topological Polar Surface Area: 46.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 679.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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