Estra-5(10),9(11)-diene-3,17-dione 3-Ethylene Ketal - ≥98%(HPLC) , CAS No.5571-36-8

CAS: 5571-36-8 Cat. No.: E135189 Molecular Weight: 314.43 EC Number: 427-230-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

Estradiene dione-3-keta | STL556506 | E0918 | N-[t-Butoxycarbonyl]-l-alanine | Spiro[1,3-dioxolan-2,3?-estra-5?(10?),9?(11?)-dien]-17?-one | DTXSID20166233 | Q63395993 | AKOS015840140 | DTXSID30427741 | Ethylene deltenone | Q-102805 | (10'S,11'S,15'S)-15'

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Estradiene dione-3-keta | STL556506 | E0918 | N-[t-Butoxycarbonyl]-l-alanine | Spiro[1, 3-dioxolan-2, 3?-estra-5?(10?), 9?(11?)-dien]-17?-one | DTXSID20166233 | Q63395993 | AKOS015840140 | DTXSID30427741 | Ethylene deltenone | Q-102805 | (10'S, 11'S, 15'S)-15'

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764704
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764704
• Canonical Smiles: CC12CC=C3C(C1CCC2=O)CCC4=C3CCC5(C4)OCCO5
• IUPAC Name: (8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
• InChIKey: XUOQKQRMICQUQC-AOIWGVFYSA-N
• INCHI: 1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
• Isomeric SMILES: C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC5(C4)OCCO5
• Molecular Weight: 314.43
• Reaxy-Rn: 40270882
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40270882&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: 17-oxosteroids Ketals 1,3-dioxolanes Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Oxosteroid - 17-oxosteroid - Ketal - Meta-dioxolane - Ketone - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 156 °C
• Molecular Weight: 314.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 314.188 Da
• Monoisotopic Mass: 314.188 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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