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

• ChemBase ID: 193469
• Molecular Formular: C26H35ClN2O3
• Molecular Mass: 459.0207
• Monoisotopic Mass: 458.23362067
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C26H35ClN2O3/c1-16-6-7-18(27)13-20(16)29-11-9-28(10-12-29)15-19-22-21(31-24(19)30)14-25(3)8-4-5-17(2)26(25)23(22)32-26/h6-7,13,17,19,21-23H,4-5,8-12,14-15H2,1-3H3/t17-,19?,21+,22+,23-,25+,26-/m0/s1
• InChIKey: QCVIXAABXULAPJ-PVSKNVOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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: 164249379
• PubChem CID: 16398106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3975124
• LogD (pH = 7.4): 4.16482
• Log P: 4.894658
• Molar Refractivity: 125.7163 cm^3
• Polarizability: 49.43123 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