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

• ChemBase ID: 203656
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CC(N(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(C(C1)C)c1cccc(c1)C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H38N2O3/c1-17-7-5-9-20(13-17)29-12-11-28(15-19(29)3)16-21-23-22(31-25(21)30)14-26(4)10-6-8-18(2)27(26)24(23)32-27/h5,7,9,13,18-19,21-24H,6,8,10-12,14-16H2,1-4H3/t18-,19?,21?,22+,23+,24-,26+,27-/m0/s1
• InChIKey: PRAKNMCMUCYNKL-MZGWJIJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259566
• PubChem CID: 16400852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8251524
• LogD (pH = 7.4): 3.5749831
• Log P: 4.7071886
• Molar Refractivity: 125.3303 cm^3
• Polarizability: 49.40445 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds