(2S)-4-{5-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 192896
• Molecular Formular: C27H21N3O4
• Molecular Mass: 451.47334
• Monoisotopic Mass: 451.15320617
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1cc2c(oc3c2cccc3)cc1OC
• Canonical SMILES: COc1cc2oc3c(c2cc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c4c(c1CC2)cccc4)cccc3
• InChI: InChI=1S/C27H21N3O4/c1-27-24-17(15-7-3-5-9-19(15)28-24)11-12-29(27)26(32)30(25(27)31)20-13-18-16-8-4-6-10-21(16)34-22(18)14-23(20)33-2/h3-10,13-14,28H,11-12H2,1-2H3/t27-/m0/s1
• InChIKey: NHBVJQWDNIFTLC-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-{5-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164248806
• PubChem CID: 16397943

CALCULATED PROPERTIES

• Acid pKa: 15.00399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.103267
• LogD (pH = 7.4): 4.103267
• Log P: 4.103267
• Molar Refractivity: 125.5939 cm^3
• Polarizability: 51.553432 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