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

• ChemBase ID: 219318
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)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)ccc(c2O)O
• InChI: InChI=1S/C27H32N2O5/c1-15-19-7-8-22(30)25(32)26(19)34-27(33)20(15)13-23(31)29-10-4-5-16-11-17-12-18(24(16)29)14-28-9-3-2-6-21(17)28/h7-8,11,17-18,21,24,30,32H,2-6,9-10,12-14H2,1H3/t17-,18-,21+,24+/m0/s1
• InChIKey: RIUHVCNJKHMQAL-HVDAFXPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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}-7,8-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-{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}-7,8-dihydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164275228
• PubChem CID: 71753320

CALCULATED PROPERTIES

• Acid pKa: 7.966323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13810797
• LogD (pH = 7.4): 1.2882036
• Log P: 1.8349098
• Molar Refractivity: 129.1392 cm^3
• Polarizability: 49.648376 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds