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

• ChemBase ID: 202271
• Molecular Formular: C25H32Cl2N2O3
• Molecular Mass: 479.43918
• Monoisotopic Mass: 478.17899825
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)Cl)Cl)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C25H32Cl2N2O3/c1-15-4-3-7-24(2)13-20-21(22-25(15,24)32-22)17(23(30)31-20)14-28-8-10-29(11-9-28)16-5-6-18(26)19(27)12-16/h5-6,12,15,17,20-22H,3-4,7-11,13-14H2,1-2H3/t15-,17?,20+,21+,22-,24+,25-/m0/s1
• InChIKey: QNAZEXBNVJKWBQ-SXTZONQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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: 164258181
• PubChem CID: 16400058

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5482104
• LogD (pH = 7.4): 4.3086166
• Log P: 4.9852815
• Molar Refractivity: 125.4799 cm^3
• Polarizability: 49.585873 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