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

• ChemBase ID: 193388
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCCCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C22H36N2O3/c1-15-7-6-8-21(2)13-17-18(19-22(15,21)27-19)16(20(25)26-17)14-23-9-12-24-10-4-3-5-11-24/h15-19,23H,3-14H2,1-2H3/t15-,16?,17+,18+,19-,21+,22-/m0/s1
• InChIKey: MAOIFIKKGHIIPM-CMCVALMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249298
• PubChem CID: 16398081

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8888334
• LogD (pH = 7.4): 0.28639236
• Log P: 2.5249152
• Molar Refractivity: 104.1881 cm^3
• Polarizability: 42.11556 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds