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

• ChemBase ID: 206632
• Molecular Formular: C31H35N3O4
• Molecular Mass: 513.6273
• Monoisotopic Mass: 513.26275662
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC1=CCCCC1)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC1=CCCCC1
• InChI: InChI=1S/C31H35N3O4/c1-3-38-26-14-13-21(17-27(26)37-2)30-29-23(22-11-7-8-12-24(22)32-29)18-25-31(36)33(19-28(35)34(25)30)16-15-20-9-5-4-6-10-20/h7-9,11-14,17,25,30,32H,3-6,10,15-16,18-19H2,1-2H3/t25-,30?/m0/s1
• InChIKey: CGYJSCOZJJYBLL-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2-(4-ethoxy-3-methoxyphenyl)-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-(4-ethoxy-3-methoxyphenyl)-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: 164262542
• PubChem CID: 16401650

CALCULATED PROPERTIES

• Acid pKa: 15.16991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.132891
• LogD (pH = 7.4): 4.132891
• Log P: 4.132891
• Molar Refractivity: 147.2627 cm^3
• Polarizability: 57.767376 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds