14-cyclopentyl-10-(heptan-3-yl)-5,6-dihydroxy-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: 227952
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2C(CC)CCCC)oc2c1ccc(c2O)O
• Canonical SMILES: CCCCC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O)CC
• InChI: InChI=1S/C24H29N3O4/c1-3-5-8-13(4-2)17-18-23(27(26-24(18)30)14-9-6-7-10-14)25-19-15-11-12-16(28)20(29)21(15)31-22(17)19/h11-14,28-29H,3-10H2,1-2H3,(H,26,30)
• InChIKey: MHDFLGUJTBHUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclopentyl-10-(heptan-3-yl)-5,6-dihydroxy-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-cyclopentyl-10-(heptan-3-yl)-5,6-dihydroxy-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: 164283862
• PubChem CID: 71755072

CALCULATED PROPERTIES

• Acid pKa: 7.1443706
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 5.7003555
• LogD (pH = 7.4): 5.2708817
• Log P: 5.7112513
• Molar Refractivity: 128.4875 cm^3
• Polarizability: 47.073517 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds