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

• ChemBase ID: 191083
• Molecular Formular: C27H39ClN2O3
• Molecular Mass: 475.06316
• Monoisotopic Mass: 474.2649208
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-17-7-5-9-21(19(17)3)29-13-11-28(12-14-29)16-20-23-22(31-25(20)30)15-26(4)10-6-8-18(2)27(26)24(23)32-27;/h5,7,9,18,20,22-24H,6,8,10-16H2,1-4H3;1H/t18-,20?,22+,23+,24-,26+,27-;/m0./s1
• InChIKey: KOQSGDRBNNIYNZ-WRFNVDMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246993
• PubChem CID: 52993711

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.192652
• LogD (pH = 7.4): 3.9665356
• Log P: 4.804035
• Molar Refractivity: 125.9527 cm^3
• Polarizability: 49.327057 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds