(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 acetate

• ChemBase ID: 797588
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: CC(=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: CC(=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/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
• InChIKey: PGAUJQOPTMSERF-QWQRBHLCSA-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 acetate
• IUPAC Traditional name: primobolan
• Synonyms: Methenolone acetate

Database IDs

• CAS Number: 434-05-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.093568
• LogD (pH = 7.4): 4.093568
• Log P: 4.093568
• Molar Refractivity: 98.1299 cm^3
• Polarizability: 38.92798 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%