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

• ChemBase ID: 143106
• Molecular Formular: C19H28O2
• Molecular Mass: 291.40238451
• Monoisotopic Mass: 291.21899465
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC1=[13CH][13C](=O)[13CH2]C[C@]31C
• 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]2O)C)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1/i7+1,11+1,13+1
• InChIKey: MUMGGOZAMZWBJJ-KRMLYXHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10R,11S,14S,15S)-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,14S,15S)-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: Testosterone-2,3,4-13C3 solution

Database IDs

• EC Number: 203-794-9
• MDL Number: MFCD11656673
• PubChem SID: 162237328
• PubChem CID: 12304601

CALCULATED PROPERTIES

• Acid pKa: 19.08686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3654232
• LogD (pH = 7.4): 3.3654232
• Log P: 3.3654232
• Molar Refractivity: 84.4298 cm^3
• Polarizability: 33.260063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 41 °F; 5 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2252
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 60-61-11-19-20
• Safety Statements: 53-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332-H360FD
• GHS Precautionary statements: P201-P210-P308 + P313
• RID/ADR: UN 2252 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Concentration: 0.1 mg/mL in 1,2-dimethoxyethane
• Isotopic Purity: 99 atom % 13C
• Shelf Life: 6 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 291.37 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C16H28O2

DETAILS

Sigma Aldrich - 730610

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.