(2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210547
• Molecular Formular: C31H39N3O5
• Molecular Mass: 533.65846
• Monoisotopic Mass: 533.28897136
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCCO)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OCC)OCCC)cccc3
• InChI: InChI=1S/C31H39N3O5/c1-4-17-39-25-14-13-21(18-26(25)38-5-2)23-19-34-27(36)20-33(15-9-6-10-16-35)30(37)31(34,3)29-28(23)22-11-7-8-12-24(22)32-29/h7-8,11-14,18,23,32,35H,4-6,9-10,15-17,19-20H2,1-3H3/t23?,31-/m0/s1
• InChIKey: ZYTAFYHXSXQSEN-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266457
• PubChem CID: 16403348

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4159942
• LogD (pH = 7.4): 3.4159942
• Log P: 3.4159942
• Molar Refractivity: 150.6627 cm^3
• Polarizability: 59.352177 Å^3
• Polar Surface Area: 95.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds