8-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 219163
• Molecular Formular: C32H38N2O4
• Molecular Mass: 514.65512
• Monoisotopic Mass: 514.28315771
• SMILES: c1(c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C)CC(=O)N1[C@@H]2C(=C[C@@H]3[C@@H]4N(C[C@H]2C3)CCCC4)CCC1
• Canonical SMILES: O=C(N1CCCC2=C[C@H]3C[C@@H]([C@H]12)CN1CCCC[C@H]31)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C32H38N2O4/c1-17-12-26-29(31-28(17)18(2)20(4)37-31)19(3)24(32(36)38-26)15-27(35)34-11-7-8-21-13-22-14-23(30(21)34)16-33-10-6-5-9-25(22)33/h12-13,22-23,25,30H,5-11,14-16H2,1-4H3/t22-,23+,25+,30+/m0/s1
• InChIKey: NAFXUPVWRRFMGO-JWQHQDIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,4,9-tetramethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-{2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadec-7-en-3-yl]-2-oxoethyl}-2,3,4,9-tetramethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164275073
• PubChem CID: 44668236

CALCULATED PROPERTIES

• Acid pKa: 14.563767
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0698675
• LogD (pH = 7.4): 2.2989848
• Log P: 4.471824
• Molar Refractivity: 149.2506 cm^3
• Polarizability: 58.097412 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds