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

• ChemBase ID: 130700
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• Canonical SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1
• InChIKey: VOCBWIIFXDYGNZ-IXKNJLPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl heptanoate
• IUPAC Traditional name: everone
• Synonyms: Testosterone enanthate; Testosterone enanthate; 17β-羟基-4-雄甾烯-3-酮-17-庚酸酯; 4-雄甾烯-17β-醇-3-酮-17-庚酸酯; 睾酮-17β-庚酸酯; 睾酮庚酸酯

Database IDs

• CAS Number: 315-37-7
• EC Number: 206-253-5
• MDL Number: MFCD00055890
• PubChem SID: 162224978; 24900096
• PubChem CID: 9416

CALCULATED PROPERTIES

• Acid pKa: 19.086855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2853594
• LogD (pH = 7.4): 6.2853594
• Log P: 6.2853594
• Molar Refractivity: 116.6122 cm^3
• Polarizability: 46.298428 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: XA3080000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-63
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H350-H361
• GHS Precautionary statements: P201-P281-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 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: 97%
• Grade: analytical standard, for drug analysis