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

• ChemBase ID: 143539
• Molecular Formular: C21H30O3
• Molecular Mass: 333.43906451
• Monoisotopic Mass: 333.22955933
• SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=[13CH][13C](=O)[13CH2]C[C@]12C)C)O
• 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@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i6+1,12+1,15+1
• InChIKey: DBPWSSGDRRHUNT-GGSYSODVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,14R,15S)-14-acetyl-14-hydroxy-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,10R,11S,14R,15S)-14-acetyl-14-hydroxy-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: 17α-Hydroxy-4-pregnene-3,20-dione-2,3,4-13C3; 4-Pregnen-17α-ol-3,20-dione-2,3,4-13C3; 17α-Hydroxyprogesterone-2,3,4-13C3

Database IDs

• MDL Number: MFCD18632572
• PubChem SID: 162237757
• PubChem CID: 71310977

CALCULATED PROPERTIES

• Acid pKa: 12.699646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4011793
• LogD (pH = 7.4): 3.4011772
• Log P: 3.4011793
• Molar Refractivity: 94.1053 cm^3
• Polarizability: 37.013763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 333.38 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C18H30O3

DETAILS

Sigma Aldrich - 738093

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.