(1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 153555
• Molecular Formular: C21H29ClO3
• Molecular Mass: 364.90616
• Monoisotopic Mass: 364.18052247
• SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl
• InChI: InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1
• InChIKey: XYGMEFJSKQEBTO-KUJXMBTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: turinabol
• Synonyms: Clostebol acetate; 17β-Acetoxy-4-chloroandrost-4-en-3-one; 4-Chloro-17β-hydroxy-4-androsten-3-one 17-acetate; 4-Chlorotestosterone 17-acetate; Clostebol acetate; 4-Chlorotestosterone 17-acetate; 4-Chlorotestosterone acetate; 醋酸氯睾酮; 17β-乙酰氧基-4-氯雄甾-4-烯-3-酮; 4-氯-17β-羟基-4-雄甾烯-3-酮 17-醋酸酯; 4-氯睾酮 17-醋酸酯; 醋酸氯睾酮; 4-氯睾酮 17-醋酸酯

Database IDs

• CAS Number: 855-19-6
• EC Number: 212-720-4
• MDL Number: MFCD00079075
• PubChem SID: 162247694
• PubChem CID: 13327

CALCULATED PROPERTIES

• Acid pKa: 19.309576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.195501
• LogD (pH = 7.4): 4.195501
• Log P: 4.195501
• Molar Refractivity: 98.3726 cm^3
• Polarizability: 38.935677 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: 2252
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2252 3/PG 2
• Drug Control: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 98%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C21H29ClO3

DETAILS

Sigma Aldrich - 33755

Legal Information
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