16α,17α-Epoxypregnenolone acetate - ≥95% , CAS No.34209-81-9

CAS: 34209-81-9 Cat. No.: E108047 Molecular Weight: 372.5 EC Number: 251-883-6 PubChem CID: 7659351

GRADE & PURITY ≥95%

Synonyms

Pregn-5-en-20-one, 3-(acetyloxy)-16,17-epoxy-, (3 | NSC 21455 | T72332 | A875068 | AMY25646 | Acetic acid (3S,8R,10R,13S,16R,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-20-oxa-cyclopropa[16,17]cyclopenta[a]phenanthr

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Pregn-5-en-20-one, 3-(acetyloxy)-16, 17-epoxy-, (3 | NSC 21455 | T72332 | A875068 | AMY25646 | Acetic acid (3S, 8R, 10R, 13S, 16R, 17S)-17-acetyl-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17-tetradecahydro-1H-20-oxa-cyclopropa[16, 17]cyclopenta[a]phenanthr

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196249
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196249
• Canonical Smiles: CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)OC(=O)C)C)C
• IUPAC Name: [(1R,2S,4R,6S,7S,10S,11R,14S)-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
• InChIKey: YRLVTBXOGJMZNC-QHKUYLHMSA-N
• INCHI: 1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
• Isomeric SMILES: CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
• WGK Germany: 3
• PubChem CID: 7659351
• Molecular Weight: 372.5

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: Pregnane steroids 20-oxosteroids Delta-5-steroids Naphthopyrans Naphthalenes Pyrans Oxanes Ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Pregnane-skeleton - Steroid ester - 20-oxosteroid - Oxosteroid - Delta-5-steroid - Naphthopyran - Naphthalene - Pyran - Oxane - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Dialkyl ether - Oxirane - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic 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: steroid ester

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

• Specific Rotation[α]: -12 ° (C=3, CHCl3)
• Melt Point(°C): 159°C
• Molecular Weight: 372.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 372.23 Da
• Monoisotopic Mass: 372.23 Da
• Topological Polar Surface Area: 55.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 741.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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