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

• ChemBase ID: 218379
• Molecular Formular: C31H36N2O4
• Molecular Mass: 500.62854
• Monoisotopic Mass: 500.26750764
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)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)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C31H36N2O4/c1-17-11-25-28(30-27(17)18(2)16-36-30)19(3)23(31(35)37-25)14-26(34)33-10-6-7-20-12-21-13-22(29(20)33)15-32-9-5-4-8-24(21)32/h11-12,16,21-22,24,29H,4-10,13-15H2,1-3H3/t21-,22-,24+,29+/m0/s1
• InChIKey: APHKHMUMHREQEW-MIMQBZNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{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}-3,4,9-trimethyl-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 8-{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}-3,4,9-trimethylfuro[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164274289
• PubChem CID: 16408347

CALCULATED PROPERTIES

• Acid pKa: 14.563557
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87030613
• LogD (pH = 7.4): 2.0994234
• Log P: 4.2722626
• Molar Refractivity: 144.1009 cm^3
• Polarizability: 56.333385 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