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

• ChemBase ID: 190539
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)c1ccco1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C24H32N2O5/c1-15-5-3-7-23(2)13-18-19(20-24(15,23)31-20)16(22(28)30-18)14-25-8-10-26(11-9-25)21(27)17-6-4-12-29-17/h4,6,12,15-16,18-20H,3,5,7-11,13-14H2,1-2H3/t15-,16?,18+,19+,20-,23+,24-/m0/s1
• InChIKey: DHNMRPCDLCFFPI-JELGBUIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-5-{[4-(furan-2-carbonyl)piperazin-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: 164246449
• PubChem CID: 16397553

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61416095
• LogD (pH = 7.4): 1.9081758
• Log P: 2.0273874
• Molar Refractivity: 112.7044 cm^3
• Polarizability: 44.414284 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds