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

• ChemBase ID: 211190
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C23H31NO3/c1-15-7-6-11-22(2)13-18-19(20-23(15,22)27-20)17(21(25)26-18)14-24-12-10-16-8-4-3-5-9-16/h3-5,8-9,15,17-20,24H,6-7,10-14H2,1-2H3/t15-,17?,18+,19+,20?,22+,23?/m0/s1
• InChIKey: MTJYMMDGGCHXAK-KPTZLGJWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267100
• PubChem CID: 16403716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47468796
• LogD (pH = 7.4): 1.4342406
• Log P: 3.6690388
• Molar Refractivity: 103.3946 cm^3
• Polarizability: 41.626255 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds