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

• ChemBase ID: 213682
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCc1ccccn1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C21H28N2O3/c1-13-6-5-8-20(2)10-16-17(18-21(13,20)26-18)15(19(24)25-16)12-22-11-14-7-3-4-9-23-14/h3-4,7,9,13,15-18,22H,5-6,8,10-12H2,1-2H3/t13-,15?,16+,17+,18?,20+,21?/m0/s1
• InChIKey: HBHDWNFMXMZZLP-WXPSWGHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269592
• PubChem CID: 16405178

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2777581
• LogD (pH = 7.4): 1.4557751
• Log P: 2.244177
• Molar Refractivity: 95.9605 cm^3
• Polarizability: 38.963055 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