4-[(10S,11R,15S,16R)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl acetate

• ChemBase ID: 193905
• Molecular Formular: C23H18N2O5
• Molecular Mass: 402.39942
• Monoisotopic Mass: 402.12157169
• SMILES: [C@@H]12[C@H](C(=O)NC2=O)[C@@H](N2[C@H]1C=Cc1c2cccc1)C(=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)[C@H]1[C@H]2C(=O)NC(=O)[C@H]2[C@H]2N1c1ccccc1C=C2
• InChI: InChI=1S/C23H18N2O5/c1-12(26)30-15-9-6-14(7-10-15)21(27)20-19-18(22(28)24-23(19)29)17-11-8-13-4-2-3-5-16(13)25(17)20/h2-11,17-20H,1H3,(H,24,28,29)/t17-,18-,19-,20+/m0/s1
• InChIKey: CQMAKBJXOGAUTD-LWYYNNOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10S,11R,15S,16R)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl acetate
• IUPAC Traditional name: 4-[(10S,11R,15S,16R)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl acetate

Database IDs

• PubChem SID: 164249815
• PubChem CID: 7069555

CALCULATED PROPERTIES

• Acid pKa: 10.083097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.121741
• LogD (pH = 7.4): 2.1208625
• Log P: 2.1217523
• Molar Refractivity: 108.2666 cm^3
• Polarizability: 41.06969 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds