14-cyclopentyl-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: 228091
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c(c(=O)[nH]n1C1CCCC1)c(c1c(n2)c2c(o1)c(c(cc2)O)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C21H23N3O4/c1-10(2)9-13-15-20(24(23-21(15)27)11-5-3-4-6-11)22-16-12-7-8-14(25)17(26)19(12)28-18(13)16/h7-8,10-11,25-26H,3-6,9H2,1-2H3,(H,23,27)
• InChIKey: BBAMEOAZVBTOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclopentyl-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-cyclopentyl-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: 164284001
• PubChem CID: 71755208

CALCULATED PROPERTIES

• Acid pKa: 7.140154
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3662624
• LogD (pH = 7.4): 3.9316816
• Log P: 4.3775454
• Molar Refractivity: 114.6845 cm^3
• Polarizability: 41.5484 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds