(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl 3-cyclopentylpropanoate

• ChemBase ID: 162694
• Molecular Formular: C27H38O3
• Molecular Mass: 410.58882
• Monoisotopic Mass: 410.28209508
• SMILES: C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCC1CCCC1)C)C
• Canonical SMILES: O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)CCC1CCCC1
• InChI: InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
• InChIKey: QPMSXPMLTYTHGM-ZLQWOROUSA-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]heptadeca-3,6-dien-14-yl 3-cyclopentylpropanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl 3-cyclopentylpropanoate
• Synonyms: 17β-Hydroxyandrosta-1,4-dien-3-one Cyclopentanepropionate; Boldenone Cypionate

Database IDs

• CAS Number: 106505-90-2
• PubChem SID: 162256829
• PubChem CID: 71314193

CALCULATED PROPERTIES

• Acid pKa: 18.863604
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.106476
• LogD (pH = 7.4): 6.106476
• Log P: 6.106476
• Molar Refractivity: 120.4519 cm^3
• Polarizability: 47.170513 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B675120

Boldenone (B675100) derivative.