(4R,8R,10R,14S)-5-{[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 185956
• Molecular Formular: C27H38N2O4
• Molecular Mass: 454.60162
• Monoisotopic Mass: 454.28315771
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H38N2O4/c1-17-7-6-10-26(3)14-22-23(24-27(17,26)33-24)21(25(30)32-22)16-28-11-12-29(18(2)15-28)19-8-5-9-20(13-19)31-4/h5,8-9,13,17-18,21-24H,6-7,10-12,14-16H2,1-4H3/t17-,18?,21?,22+,23+,24?,26+,27?/m0/s1
• InChIKey: WANPKANMTAFMSM-POBGBORWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-5-{[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (4R,8R,10R,14S)-5-{[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164241866
• PubChem CID: 16396423

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2454723
• LogD (pH = 7.4): 3.0106053
• Log P: 4.036096
• Molar Refractivity: 126.7523 cm^3
• Polarizability: 50.159573 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds