(1S,2S,7S,10R,11S,14S,15S)-2,3,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl heptanoate

• ChemBase ID: 797589
• Molecular Formular: C27H42O3
• Molecular Mass: 414.62058
• Monoisotopic Mass: 414.3133952
• SMILES: CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C(=CC(=O)C2)C
• InChI: InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1
• InChIKey: TXUICONDJPYNPY-FRXWOFFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14S,15S)-2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-14-yl heptanoate
• IUPAC Traditional name: primobolan depot
• Synonyms: Methenolone enanthate

Database IDs

• CAS Number: 303-42-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.572378
• LogD (pH = 7.4): 6.572378
• Log P: 6.572378
• Molar Refractivity: 121.1608 cm^3
• Polarizability: 48.141815 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%