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

• ChemBase ID: 188353
• Molecular Formular: C27H36N2O5
• Molecular Mass: 468.58514
• Monoisotopic Mass: 468.26242226
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)Cc1ccc3c(c1)OCO3)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C27H36N2O5/c1-17-4-3-7-26(2)13-22-23(24-27(17,26)34-24)19(25(30)33-22)15-29-10-8-28(9-11-29)14-18-5-6-20-21(12-18)32-16-31-20/h5-6,12,17,19,22-24H,3-4,7-11,13-16H2,1-2H3/t17-,19?,22+,23+,24-,26+,27-/m0/s1
• InChIKey: CBFIGQHHGJBHAY-ZWMIKLJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-5-{[4-(2H-1,3-benzodioxol-5-ylmethyl)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-(2H-1,3-benzodioxol-5-ylmethyl)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: 164244263
• PubChem CID: 16397054

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.51553005
• LogD (pH = 7.4): 2.2875724
• Log P: 3.2337787
• Molar Refractivity: 125.7513 cm^3
• Polarizability: 50.498383 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds