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

• ChemBase ID: 211785
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H36N2O3/c1-17-6-4-8-19(14-17)28-12-10-27(11-13-28)16-20-22-21(30-24(20)29)15-25(3)9-5-7-18(2)26(25)23(22)31-26/h4,6,8,14,18,20-23H,5,7,9-13,15-16H2,1-3H3/t18-,20?,21+,22+,23?,25+,26?/m0/s1
• InChIKey: JMGOFRBCTALPQQ-BICSSWSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8R,10R,14S)-10,14-dimethyl-5-{[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: (4R,8R,10R,14S)-10,14-dimethyl-5-{[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: 164267695
• PubChem CID: 16404071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6634096
• LogD (pH = 7.4): 3.4375024
• Log P: 4.2906137
• Molar Refractivity: 120.9115 cm^3
• Polarizability: 47.56268 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds