(1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl (1-13C)acetate

• ChemBase ID: 136118
• Molecular Formular: C24H32O4
• Molecular Mass: 385.50113484
• Monoisotopic Mass: 385.23341434
• SMILES: CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O[13C](=O)C)C)[C@@]2(C1=CC(=O)CC2)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O[13C](=O)C)C(=O)C)C)C)C
• InChI: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1/i16+1
• InChIKey: RQZAXGRLVPAYTJ-ZBKAJZDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl (1-^1^3C)acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-14-yl (1-^1^3C)acetate
• Synonyms: Magestrol acetate-1-13C,2,2,2-d3; 17α-(Acetoxy-1-13C,2,2,2-d3)-6-methyl-4,6-pregnadiene-3,20-dione; 醋酸甲地孕酮-1-13C,2,2,2-d3; 17α-(乙酰氧基-1-13C,2,2,2-d3)-6-甲基-4,6-孕甾二烯-3,20-二酮

Database IDs

• MDL Number: MFCD08702853
• PubChem SID: 162230389
• PubChem CID: 71309606

CALCULATED PROPERTIES

• Acid pKa: 17.826162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7237444
• LogD (pH = 7.4): 3.7237444
• Log P: 3.7237444
• Molar Refractivity: 108.6554 cm^3
• Polarizability: 42.444622 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-48
• Safety Statements: 22-24/25
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Empirical Formula (Hill Notation): 13CC23H29D3O4

DETAILS

Sigma Aldrich - 607096

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.