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

• ChemBase ID: 188196
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1ccncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccncc1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H28N2O3/c1-13-4-3-7-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-23-11-14-5-8-22-9-6-14/h5-6,8-9,13,15-18,23H,3-4,7,10-12H2,1-2H3/t13-,15?,16+,17+,18-,20+,21-/m0/s1
• InChIKey: AHOMDMPWVTZNJU-XUQBIGPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244106
• PubChem CID: 16396999

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88034904
• LogD (pH = 7.4): 0.58569115
• Log P: 2.1627052
• Molar Refractivity: 96.4827 cm^3
• Polarizability: 38.961975 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds