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-trimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 219635
• Molecular Formular: C31H36N2O4
• Molecular Mass: 500.62854
• Monoisotopic Mass: 500.26750764
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C31H36N2O4/c1-17-19(3)36-27-15-28-24(13-23(17)27)18(2)25(31(35)37-28)14-29(34)33-10-6-7-20-11-21-12-22(30(20)33)16-32-9-5-4-8-26(21)32/h11,13,15,21-22,26,30H,4-10,12,14,16H2,1-3H3/t21-,22-,26+,30+/m0/s1
• InChIKey: QIMLLLWYSIPSNV-FLDOWQSXSA-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-trimethyl-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-trimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275545
• PubChem CID: 16409528

CALCULATED PROPERTIES

• Acid pKa: 14.66411
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5564461
• LogD (pH = 7.4): 1.7855633
• Log P: 3.9584026
• Molar Refractivity: 144.2094 cm^3
• Polarizability: 56.33012 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