(8S)-6-(5-hydroxypentyl)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 190720
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCCCO)c1c([nH]2)cccc1
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-21(2)19-15(14-8-4-5-9-16(14)22-19)12-17-20(27)23(10-6-3-7-11-25)13-18(26)24(17)21/h4-5,8-9,17,22,25H,3,6-7,10-13H2,1-2H3/t17-/m0/s1
• InChIKey: JKSICWSQWCLAPG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(5-hydroxypentyl)-2,2-dimethyl-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)-2,2-dimethyl-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: 164246630
• PubChem CID: 1755496

CALCULATED PROPERTIES

• Acid pKa: 15.21489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2608074
• LogD (pH = 7.4): 1.2608074
• Log P: 1.2608074
• Molar Refractivity: 103.4922 cm^3
• Polarizability: 41.04106 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds