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

• ChemBase ID: 195606
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCO)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c([C@H]2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c29-14-8-2-7-13-27-16-22(30)28-21(25(27)31)15-19-18-11-5-6-12-20(18)26-23(19)24(28)17-9-3-1-4-10-17/h1,3-6,9-12,21,24,26,29H,2,7-8,13-16H2/t21-,24+/m0/s1
• InChIKey: ZPAUWAJFODAXGD-XUZZJYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,8S)-6-(5-hydroxypentyl)-2-phenyl-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: (2R,8S)-6-(5-hydroxypentyl)-2-phenyl-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: 164251516
• PubChem CID: 7083479

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3478959
• LogD (pH = 7.4): 2.3478959
• Log P: 2.3478959
• Molar Refractivity: 118.718 cm^3
• Polarizability: 46.954857 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds