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

• ChemBase ID: 212323
• Molecular Formular: C29H37NO4
• Molecular Mass: 463.60838
• Monoisotopic Mass: 463.27225867
• SMILES: C123C(O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CNCCC(c1occc1)Cc1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC(c1ccco1)Cc1ccccc1)C1OC31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C29H37NO4/c1-19-8-6-13-28(2)17-24-25(26-29(19,28)34-26)22(27(31)33-24)18-30-14-12-21(23-11-7-15-32-23)16-20-9-4-3-5-10-20/h3-5,7,9-11,15,19,21-22,24-26,30H,6,8,12-14,16-18H2,1-2H3/t19-,21?,22?,24+,25+,26?,28+,29?/m0/s1
• InChIKey: LOSMUTSGWVORLE-FAWWKXLDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268233
• PubChem CID: 16404391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.763364
• LogD (pH = 7.4): 2.694599
• Log P: 4.9612923
• Molar Refractivity: 129.7081 cm^3
• Polarizability: 51.691326 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds