14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate

• ChemBase ID: 104975
• Molecular Formular: C29H34O4
• Molecular Mass: 446.57786
• Monoisotopic Mass: 446.24570957
• SMILES: CCCC(=O)OC1CCC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C
• Canonical SMILES: CCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3
• InChIKey: MKYFGNOOEKZNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
• IUPAC Traditional name: 14-(butanoyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl benzoate
• Synonyms: β-ESTRADIOL 3-BENZOATE 17-n-BUTYRATE

Database IDs

• CAS Number: 63042-18-2
• PubChem SID: 162092018
• PubChem CID: 4549311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.296732
• LogD (pH = 7.4): 7.296732
• Log P: 7.296732
• Molar Refractivity: 128.1061 cm^3
• Polarizability: 50.367004 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false