3,11,18,26-tetraazaoctacyclo[14.14.2.02,11.04,9.013,31.017,26.020,25.028,32]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone

• ChemBase ID: 184084
• Molecular Formular: C28H12N4O4
• Molecular Mass: 468.41928
• Monoisotopic Mass: 468.08585488
• SMILES: n12c(nc3c(c2=O)cccc3)c2c3c(c1=O)ccc1c4n(c(=O)c(c31)cc2)c1c(c(=O)n4)cccc1
• Canonical SMILES: O=c1n2c(nc3c(c2=O)cccc3)c2c3c1ccc1c3c(cc2)c(=O)n2c1nc(=O)c1c2cccc1
• InChI: InChI=1S/C28H12N4O4/c33-25-14-6-2-4-8-20(14)31-24(30-25)16-10-12-18-21-15(9-11-17(22(16)21)27(31)35)23-29-19-7-3-1-5-13(19)26(34)32(23)28(18)36/h1-12H
• InChIKey: WDWQIWOUUZFERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^4,^9.0^1^3,^3^1.0^1^7,^2^6.0^2^0,^2^5.0^2^8,^3^2]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone
• IUPAC Traditional name: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^4,^9.0^1^3,^3^1.0^1^7,^2^6.0^2^0,^2^5.0^2^8,^3^2]dotriaconta-1(30),2,4,6,8,13,15,17,20,22,24,28,31-tridecaene-10,12,19,27-tetrone

Database IDs

• PubChem SID: 164239994
• PubChem CID: 3106716

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.518527
• LogD (pH = 7.4): 3.5185354
• Log P: 3.5185354
• Molar Refractivity: 132.6556 cm^3
• Polarizability: 48.627907 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds