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

• ChemBase ID: 193012
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H34N2O3/c1-17-7-6-10-24(2)15-20-21(22-25(17,24)30-22)19(23(28)29-20)16-26-11-13-27(14-12-26)18-8-4-3-5-9-18/h3-5,8-9,17,19-22H,6-7,10-16H2,1-2H3/t17-,19?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: ZIAHOSBBOSKRBE-GLVCFXNOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248922
• PubChem CID: 16397977

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1663599
• LogD (pH = 7.4): 2.940235
• Log P: 3.7771924
• Molar Refractivity: 115.8703 cm^3
• Polarizability: 45.798393 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