(1S,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 143550
• Molecular Formular: C21H30O2
• Molecular Mass: 317.43966451
• Monoisotopic Mass: 317.23464471
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=[13CH][13C](=O)[13CH2]C[C@]12C)C
• Canonical SMILES: O=[13C]1[13CH2]C[C@]2(C(=[13CH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1/i8+1,12+1,15+1
• InChIKey: RJKFOVLPORLFTN-TZDZRSEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 4-Pregnene-3,20-dione-2,3,4-13C3; Progesterone-2,3,4-13C3

Database IDs

• MDL Number: MFCD18632586
• PubChem SID: 162237768
• PubChem CID: 12303990

CALCULATED PROPERTIES

• Acid pKa: 18.916313
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1486044
• LogD (pH = 7.4): 4.1486044
• Log P: 4.1486044
• Molar Refractivity: 92.7053 cm^3
• Polarizability: 36.39888 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H361
• GHS Precautionary statements: P281
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 317.41 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C18H30O2

DETAILS

Sigma Aldrich - 737143

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.