14-cyclooctyl-5,6-dihydroxy-10-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227761
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C23H27N3O4/c1-12(2)16-17-22(26(25-23(17)29)13-8-6-4-3-5-7-9-13)24-18-14-10-11-15(27)19(28)20(14)30-21(16)18/h10-13,27-28H,3-9H2,1-2H3,(H,25,29)
• InChIKey: LTEDWVYSOXVZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5,6-dihydroxy-10-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 14-cyclooctyl-5,6-dihydroxy-10-isopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283671
• PubChem CID: 71754881

CALCULATED PROPERTIES

• Acid pKa: 7.144778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.255621
• LogD (pH = 7.4): 4.826561
• Log P: 5.2666826
• Molar Refractivity: 123.8865 cm^3
• Polarizability: 45.23144 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds