1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl](1,2-13C2)ethan-1-one

• ChemBase ID: 144410
• Molecular Formular: C21H32O2
• Molecular Mass: 318.46288968
• Monoisotopic Mass: 318.24693994
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C1[C@@]3(CC[C@@H](C1)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[13C](=O)[13CH3])C)C1)C
• InChI: InChI=1S/C21H32O2/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/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1+1,13+1
• InChIKey: ORNBQBCIOKFOEO-YYIVFZRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl](1,2-^1^3C₂)ethan-1-one
• IUPAC Traditional name: 1-[(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl](1,2-^1^3C₂)ethanone
• Synonyms: 3β-Hydroxy-5-pregnen-20-one-20,21-13C2-16,16-d2; Pregnenolone-20,21-13C2-16,16-d2

Database IDs

• MDL Number: MFCD19105634
• PubChem SID: 162238625
• PubChem CID: 71311081

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5813584
• LogD (pH = 7.4): 3.5813584
• Log P: 3.5813584
• Molar Refractivity: 93.7567 cm^3
• Polarizability: 36.94731 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 320.42 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C19D2H30O2

DETAILS

Sigma Aldrich - 739545

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.