(8S)-6-(3-butoxypropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205435
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCOCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H35N3O3/c1-2-3-17-35-18-9-16-31-20-27(33)32-25(15-14-21-10-5-4-6-11-21)28-23(19-26(32)29(31)34)22-12-7-8-13-24(22)30-28/h4-8,10-13,25-26,30H,2-3,9,14-20H2,1H3/t25?,26-/m0/s1
• InChIKey: ZEFAXXHMHQYPCU-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-butoxypropyl)-2-(2-phenylethyl)-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-(3-butoxypropyl)-2-(2-phenylethyl)-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: 164261345
• PubChem CID: 16401374

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.08622
• LogD (pH = 7.4): 4.08622
• Log P: 4.08622
• Molar Refractivity: 137.4532 cm^3
• Polarizability: 54.409283 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds