14-cycloheptyl-5,6-dihydroxy-10-(2-methylpropyl)-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: 227490
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c12c(c(=O)[nH]n1C1CCCCCC1)c(c1c(n2)c2c(o1)c(c(cc2)O)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C23H27N3O4/c1-12(2)11-15-17-22(26(25-23(17)29)13-7-5-3-4-6-8-13)24-18-14-9-10-16(27)19(28)21(14)30-20(15)18/h9-10,12-13,27-28H,3-8,11H2,1-2H3,(H,25,29)
• InChIKey: GYLVZKRHQPKTGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-5,6-dihydroxy-10-(2-methylpropyl)-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-cycloheptyl-5,6-dihydroxy-10-(2-methylpropyl)-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: 164283400
• PubChem CID: 71754621

CALCULATED PROPERTIES

• Acid pKa: 7.1415405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.2554297
• LogD (pH = 7.4): 4.8222013
• Log P: 5.2666826
• Molar Refractivity: 123.8865 cm^3
• Polarizability: 45.231697 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds