(8S)-6-(5-hydroxypentyl)-2-(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: 200080
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCO)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O4/c1-33-18-9-7-8-17(14-18)25-24-20(19-10-3-4-11-21(19)27-24)15-22-26(32)28(12-5-2-6-13-30)16-23(31)29(22)25/h3-4,7-11,14,22,25,27,30H,2,5-6,12-13,15-16H2,1H3/t22-,25?/m0/s1
• InChIKey: UCVOFJJWDHOBRJ-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(5-hydroxypentyl)-2-(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-(5-hydroxypentyl)-2-(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: 164255990
• PubChem CID: 16399555

CALCULATED PROPERTIES

• Polarizability: 49.46614 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.169911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1902246
• LogD (pH = 7.4): 2.1902246
• Log P: 2.1902246
• Molar Refractivity: 125.1812 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds