6-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 218062
• Molecular Formular: C32H38N2O4
• Molecular Mass: 514.65512
• Monoisotopic Mass: 514.28315771
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1[C@@H]3C(=C[C@@H]4[C@@H]5N(C[C@@H]3C4)CCCC5)CCC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCCC2=C[C@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C32H38N2O4/c1-17-20(4)37-30-19(3)31-25(14-24(17)30)18(2)26(32(36)38-31)15-28(35)34-11-7-8-21-12-22-13-23(29(21)34)16-33-10-6-5-9-27(22)33/h12,14,22-23,27,29H,5-11,13,15-16H2,1-4H3/t22-,23-,27+,29+/m0/s1
• InChIKey: PUKGBOVQWWGCRG-JEDPNKHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164273972
• PubChem CID: 16408043

CALCULATED PROPERTIES

• Log P: 4.471824
• Molar Refractivity: 149.2506 cm^3
• Polarizability: 58.096848 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 14.662596
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0698675
• LogD (pH = 7.4): 2.2989848

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds