(1S,2S,7R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 136230
• Molecular Formular: C19H30O2
• Molecular Mass: 293.41826451
• Monoisotopic Mass: 293.23464471
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]1[C@@]3(C[13CH2][13C](=O)[13CH2]1)C
• Canonical SMILES: O=[13C]1[13CH2]C[C@]2([C@H]([13CH2]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1/i7+1,11+1,13+1
• InChIKey: NVKAWKQGWWIWPM-PUXGIKSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7R,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]heptadecan-5-one
• IUPAC Traditional name: (1S,2S,7R,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]heptadecan-5-one
• Synonyms: 5α-Androstan-17β-ol-3-one-13C3; Androstanolone-13C3; Stanolone-13C3; Dihydrotestosterone-2,3,4-13C3 solution

Database IDs

• MDL Number: MFCD17677358
• PubChem SID: 162230501
• PubChem CID: 71309682

CALCULATED PROPERTIES

• Acid pKa: 19.377705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4112575
• LogD (pH = 7.4): 3.4112577
• Log P: 3.4112577
• Molar Refractivity: 83.6031 cm^3
• Polarizability: 33.49998 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: 53-16-45
• 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.
• Storage Temperature: -20°C; -70°C

Product Information

• Purity: 97% (CP)
• Concentration: 0.1 mg/mL in 1,2-dimethoxyethane
• Isotopic Purity: 99 atom % 13C
• Shelf Life: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 293.39 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C16H30O2

DETAILS

Sigma Aldrich - 730637

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.