(1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carbaldehyde

• ChemBase ID: 138598
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC1=CC(=O)CC[C@]31C=O
• Canonical SMILES: O=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1
• InChIKey: XRCFMDPVHKVRDJ-BGJMDTOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,15S)-15-methyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-2-carbaldehyde
• IUPAC Traditional name: 19-oxoandrostenedione
• Synonyms: 19-Aldoandrostenedione; 4-Androsten-19-al-3,17-dione; 19-醛固酮雄烯二酮; 4-雄甾烯-19-醇-3,17-二酮

Database IDs

• CAS Number: 968-49-0
• MDL Number: MFCD00010471
• PubChem SID: 162232851
• PubChem CID: 92854

CALCULATED PROPERTIES

• Acid pKa: 18.274307
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9620273
• LogD (pH = 7.4): 2.9620273
• Log P: 2.9620273
• Molar Refractivity: 84.3993 cm^3
• Polarizability: 32.787003 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H24O3

DETAILS

Sigma Aldrich - 285129

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 285129.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.