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

• ChemBase ID: 219684
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)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)cc1c(c2)occ1C
• InChI: InChI=1S/C30H34N2O4/c1-17-16-35-26-14-27-23(12-22(17)26)18(2)24(30(34)36-27)13-28(33)32-9-5-6-19-10-20-11-21(29(19)32)15-31-8-4-3-7-25(20)31/h10,12,14,16,20-21,25,29H,3-9,11,13,15H2,1-2H3/t20-,21-,25+,29+/m0/s1
• InChIKey: JRHBIKSORIXVFK-IGBNWMJKSA-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}-3,5-dimethyl-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}-3,5-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164275594
• PubChem CID: 16409575

CALCULATED PROPERTIES

• Acid pKa: 14.664122
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35688478
• LogD (pH = 7.4): 1.586002
• Log P: 3.7588413
• Molar Refractivity: 139.0597 cm^3
• Polarizability: 54.56606 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds