(1S,2S,6S,10R,14S)-5-[(4-benzoylpiperazin-1-yl)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

• ChemBase ID: 208403
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: [C@]12([C@@H]3[C@H]4OC(=O)C([C@@H]4CCC(=C)[C@@H]3CC2O1)CN1CCN(C(=O)c2ccccc2)CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@H](C1CN1CCN(CC1)C(=O)c1ccccc1)CCC(=C)[C@H]1[C@@H]2[C@]2(C)OC2C1
• InChI: InChI=1S/C26H32N2O4/c1-16-8-9-18-20(25(30)31-23(18)22-19(16)14-21-26(22,2)32-21)15-27-10-12-28(13-11-27)24(29)17-6-4-3-5-7-17/h3-7,18-23H,1,8-15H2,2H3/t18-,19-,20?,21?,22-,23-,26+/m0/s1
• InChIKey: AQKVTOZBUQIDGD-AMJITKETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,10R,14S)-5-[(4-benzoylpiperazin-1-yl)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC Traditional name: (1S,2S,6S,10R,14S)-5-[(4-benzoylpiperazin-1-yl)methyl]-14-methyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

Database IDs

• PubChem SID: 164264313
• PubChem CID: 16402227

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6140207
• LogD (pH = 7.4): 2.1365318
• Log P: 2.3726058
• Molar Refractivity: 120.3955 cm^3
• Polarizability: 47.254715 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds