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

• ChemBase ID: 212866
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ncccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H32N4O3/c1-15-5-3-6-22(2)13-17-18(19-23(15,22)30-19)16(20(28)29-17)14-26-9-11-27(12-10-26)21-24-7-4-8-25-21/h4,7-8,15-19H,3,5-6,9-14H2,1-2H3/t15-,16?,17+,18+,19?,22+,23?/m0/s1
• InChIKey: DJKXKXACTBROJG-ZXBOZKJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268776
• PubChem CID: 16404711

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.42436332
• LogD (pH = 7.4): 2.1063442
• Log P: 2.5324678
• Molar Refractivity: 112.4806 cm^3
• Polarizability: 44.02719 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds