(15S)-13-{5-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 197579
• Molecular Formular: C28H23N3O4
• Molecular Mass: 465.49992
• Monoisotopic Mass: 465.16885623
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc2c(oc3c2cccc3)cc1OC
• Canonical SMILES: COc1cc2oc3c(c2cc1N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1)cccc3
• InChI: InChI=1S/C28H23N3O4/c1-28(2)25-18(15-8-4-6-10-19(15)29-25)13-21-26(32)30(27(33)31(21)28)20-12-17-16-9-5-7-11-22(16)35-23(17)14-24(20)34-3/h4-12,14,21,29H,13H2,1-3H3/t21-/m0/s1
• InChIKey: YJBPLRKXTSEBOR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-13-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-10,10-dimethyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164253489
• PubChem CID: 16398998

CALCULATED PROPERTIES

• Acid pKa: 12.925145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.367653
• LogD (pH = 7.4): 4.3676515
• Log P: 4.367653
• Molar Refractivity: 129.9376 cm^3
• Polarizability: 53.400078 Å^3
• Polar Surface Area: 78.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds