3,11,18,26-tetraazaoctacyclo[14.14.2.02,11.05,10.013,31.018,27.019,24.028,32]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone

• ChemBase ID: 203194
• Molecular Formular: C28H12N4O4
• Molecular Mass: 468.41928
• Monoisotopic Mass: 468.08585488
• SMILES: n12c(nc(=O)c3c2cccc3)c2c3c(c1=O)ccc1c(=O)n4c(nc(=O)c5c4cccc5)c(c31)cc2
• Canonical SMILES: O=c1nc2c3ccc4c5c3c(c(=O)n2c2c1cccc2)ccc5c(=O)n1c4nc(=O)c2c1cccc2
• InChI: InChI=1S/C28H12N4O4/c33-25-13-5-1-3-7-19(13)31-23(29-25)15-9-10-16-22-18(12-11-17(21(15)22)27(31)35)28(36)32-20-8-4-2-6-14(20)26(34)30-24(16)32/h1-12H
• InChIKey: KSUYEOPWEUJVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^5,^1^0.0^1^3,^3^1.0^1^8,^2^7.0^1^9,^2^4.0^2^8,^3^2]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone
• IUPAC Traditional name: 3,11,18,26-tetraazaoctacyclo[14.14.2.0^2,^1^1.0^5,^1^0.0^1^3,^3^1.0^1^8,^2^7.0^1^9,^2^4.0^2^8,^3^2]dotriaconta-1(30),2,5,7,9,13,15,19,21,23,26,28,31-tridecaene-4,12,17,25-tetrone

Database IDs

• PubChem SID: 164259104
• PubChem CID: 16400591

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0265362
• LogD (pH = 7.4): 3.0265362
• Log P: 3.0265362
• Molar Refractivity: 130.4414 cm^3
• Polarizability: 49.016197 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds