14-beta,17-alpha-Pregnan-20-one, 3-beta,5-beta,14,19,21-pentahydroxy-, 21-acrylate, 3,19-diacetate

Base Information

• Chemical Name: 14-beta,17-alpha-Pregnan-20-one, 3-beta,5-beta,14,19,21-pentahydroxy-, 21-acrylate, 3,19-diacetate
• CAS No.: 67463-05-2
• Molecular Formula: C28H40O9
• Molecular Weight: 520.6118
• DSSTox Substance ID: DTXSID00986739
• Nikkaji Number: J83.653B
• Wikidata: Q76154994
• Mol file: 67463-05-2.mol

Synonyms:67463-05-2;14-beta,17-alpha-Pregnan-20-one, 3-beta,5-beta,14,19,21-pentahydroxy-, 21-acrylate, 3,19-diacetate;DTXSID00986739;LS-118586;3,19-Bis(acetyloxy)-5,14-dihydroxy-20-oxopregnan-21-yl prop-2-enoate;(14beta,17R)-3beta,5beta,14,19,21-Pentahydroxypregnan-20-one 21-acrylate 3,19-diacetate;Pregnan-20-one, 3,19-bis(acetyloxy)-5,14-dihydroxy-21-[(1-oxo-2-propenyl)oxy]-, (3.beta.,5.beta.,14.beta.,17.alpha.)-

Chemical Property of 14-beta,17-alpha-Pregnan-20-one, 3-beta,5-beta,14,19,21-pentahydroxy-, 21-acrylate, 3,19-diacetate

Chemical Property:

• Vapor Pressure: 2.82E-17mmHg at 25°C
• Boiling Point: 607.1°Cat760mmHg
• PKA: 13.96±0.70(Predicted)
• Flash Point: 191.9°C
• PSA: 136.43000
• Density: 1.26g/cm³
• LogP: 2.64830
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 520.26723285
• Heavy Atom Count: 37
• Complexity: 977

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC12CCC(CC1(CCC3C2CCC4(C3(CCC4C(=O)COC(=O)C=C)O)C)O)OC(=O)C
• Isomeric SMILES: CC(=O)OC[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@H]4C(=O)COC(=O)C=C)O)C)O)OC(=O)C

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