(8S)-6-(butan-2-yl)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 202659
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H33N3O4/c1-6-17(4)30-15-25(32)31-22(28(30)33)14-20-19-9-7-8-10-21(19)29-26(20)27(31)18-11-12-23(35-16(2)3)24(13-18)34-5/h7-13,16-17,22,27,29H,6,14-15H2,1-5H3/t17?,22-,27?/m0/s1
• InChIKey: WOMCBWAMDPTTPR-CIEIFYGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-isopropoxy-3-methoxyphenyl)-6-(sec-butyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164258569
• PubChem CID: 16400284

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7700527
• LogD (pH = 7.4): 3.7700527
• Log P: 3.7700527
• Molar Refractivity: 134.0999 cm^3
• Polarizability: 53.208855 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds