3-{2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl}-5-hydroxy-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 219001
• Molecular Formular: C28H34N2O4
• Molecular Mass: 462.58056
• Monoisotopic Mass: 462.25185758
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1[C@@H]2C(=C[C@H]3[C@@H]4N(C[C@@H]2C3)CCCC4)CCC1
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCCC2=C[C@@H]3C[C@H]([C@H]12)CN1CCCC[C@H]31
• InChI: InChI=1S/C28H34N2O4/c1-16-10-23(31)26-17(2)21(28(33)34-24(26)11-16)14-25(32)30-9-5-6-18-12-19-13-20(27(18)30)15-29-8-4-3-7-22(19)29/h10-12,19-20,22,27,31H,3-9,13-15H2,1-2H3/t19-,20+,22-,27-/m1/s1
• InChIKey: YDOSEDYDFVVGHF-OBRGVAJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274911
• PubChem CID: 16408930

CALCULATED PROPERTIES

• Acid pKa: 7.65622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12261614
• LogD (pH = 7.4): 1.5650996
• Log P: 1.9088024
• Molar Refractivity: 132.1995 cm^3
• Polarizability: 50.795464 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds