(8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201275
• Molecular Formular: C30H33N3O4
• Molecular Mass: 499.60072
• Monoisotopic Mass: 499.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C30H33N3O4/c1-36-20-12-13-22(26(16-20)37-2)29-28-23(21-10-6-7-11-24(21)31-28)17-25-30(35)32(18-27(34)33(25)29)15-14-19-8-4-3-5-9-19/h6-8,10-13,16,25,29,31H,3-5,9,14-15,17-18H2,1-2H3/t25-,29?/m0/s1
• InChIKey: IRZABZFZUAOIGM-GMMLNUAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,4-dimethoxyphenyl)-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)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(2,4-dimethoxyphenyl)-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: 164257185
• PubChem CID: 16399817

CALCULATED PROPERTIES

• Acid pKa: 15.167786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.776083
• LogD (pH = 7.4): 3.776083
• Log P: 3.776083
• Molar Refractivity: 142.5141 cm^3
• Polarizability: 55.922962 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds