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

• ChemBase ID: 202311
• Molecular Formular: C27H31N3O5
• Molecular Mass: 477.55214
• Monoisotopic Mass: 477.22637111
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OC(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O5/c1-16(2)35-22-10-9-17(13-23(22)34-4)26-25-19(18-7-5-6-8-20(18)28-25)14-21-27(32)29(11-12-33-3)15-24(31)30(21)26/h5-10,13,16,21,26,28H,11-12,14-15H2,1-4H3/t21-,26?/m0/s1
• InChIKey: WZOJNNKFPDBRLV-GVNKFJBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 164258221
• PubChem CID: 16400084

CALCULATED PROPERTIES

• Acid pKa: 15.169905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4271717
• LogD (pH = 7.4): 2.4271717
• Log P: 2.4271717
• Molar Refractivity: 131.452 cm^3
• Polarizability: 52.058094 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds