1-hydroxy-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 188249
• Molecular Formular: C26H20N2O5
• Molecular Mass: 440.4474
• Monoisotopic Mass: 440.13722175
• SMILES: c12C(=O)c3c(C(=O)c1ccc(C(=O)N1C[C@H]4c5n(c(=O)ccc5)C[C@@H](C1)C4)c2O)cccc3
• Canonical SMILES: O=C(c1ccc2c(c1O)C(=O)c1c(C2=O)cccc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H20N2O5/c29-21-7-3-6-20-15-10-14(12-28(20)21)11-27(13-15)26(33)19-9-8-18-22(25(19)32)24(31)17-5-2-1-4-16(17)23(18)30/h1-9,14-15,32H,10-13H2
• InChIKey: IGCFVSFELMHODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-hydroxy-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]anthracene-9,10-dione

Database IDs

• PubChem SID: 164244159
• PubChem CID: 16397017

CALCULATED PROPERTIES

• Acid pKa: 8.202155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1253042
• LogD (pH = 7.4): 3.0632143
• Log P: 3.126158
• Molar Refractivity: 124.2386 cm^3
• Polarizability: 45.559402 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds