(12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase ID: 226825
• Molecular Formular: C32H31NO7
• Molecular Mass: 541.59104
• Monoisotopic Mass: 541.21005234
• SMILES: n12c(=O)c(C3c4c(c5C(=O)OC(CCCC(=O)CCC/C=C/c5cc4OC(=O)C3)C)O)cc3c1c(CC2)ccc3
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/b8-3+
• InChIKey: PXAHRZCBDVPHEA-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC Traditional name: (12E)-22-hydroxy-4-methyl-20-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

Database IDs

• PubChem SID: 164282735
• PubChem CID: 71753975

CALCULATED PROPERTIES

• Acid pKa: 8.924544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.421295
• LogD (pH = 7.4): 5.408783
• Log P: 5.421458
• Molar Refractivity: 150.3621 cm^3
• Polarizability: 56.871365 Å^3
• Polar Surface Area: 110.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds