(17α)-19-Norpregna-3,5-dien-20-yne-3,17-diol 3,17-Diacetate - ≥98% , CAS No.2205-78-9

CAS: 2205-78-9 Cat. No.: N354802 Molecular Weight: 382.49 PubChem CID: 134502

GRADE & PURITY ≥98%

Synonyms

(17beta)-17-(acetyloxy)-17-ethynylestra-3,5-dien-3-yl acetate | 19-Nor-17-alpha-pregna-3,5-dien-20-yne-3,17-diol, diacetate | SC-6091 | [(8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(17beta)-17-(acetyloxy)-17-ethynylestra-3, 5-dien-3-yl acetate | 19-Nor-17-alpha-pregna-3, 5-dien-20-yne-3, 17-diol, diacetate | SC-6091 | [(8R, 9S, 10R, 13S, 14S, 17R)-17-acetyloxy-17-ethynyl-13-methyl-2, 7, 8, 9, 10, 11, 12, 14, 15, 16-decahydro-1H-cyclopenta[a]phenanth

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=CC2=CCC3C(C2CC1)CCC4(C3CCC4(C#C)OC(=O)C)C
• IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChIKey: YEYKVQBNDAWJJW-ZUYVPRDGSA-N
• INCHI: 1S/C24H30O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,6,14,19-22H,7-13H2,2-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
• Isomeric SMILES: CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CC[C@]4(C#C)OC(=O)C)C
• PubChem CID: 134502
• Molecular Weight: 382.49

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Estrane steroids Ynones Dicarboxylic acids and derivatives Enol esters Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Steroid ester - Estrane-skeleton - Ynone - Dicarboxylic acid or derivatives - Enol ester - Carboxylic acid ester - Acetylide - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• 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

• Molecular Weight: 382.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 382.214 Da
• Monoisotopic Mass: 382.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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