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

• ChemBase ID: 191663
• Molecular Formular: C31H24N2O7
• Molecular Mass: 536.53146
• Monoisotopic Mass: 536.15835112
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)c1ccc(OC(=O)C)cc1)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Oc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C31H24N2O7/c1-17(34)19-7-12-23(13-8-19)40-31(38)28-27-26(25-16-9-20-5-3-4-6-24(20)33(25)28)29(36)32(30(27)37)21-10-14-22(15-11-21)39-18(2)35/h3-16,25-28H,1-2H3/t25-,26-,27-,28+/m0/s1
• InChIKey: QGBULTMKWYSGPO-LAJGZZDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247573
• PubChem CID: 16397704

CALCULATED PROPERTIES

• Acid pKa: 12.059747
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6106474
• LogD (pH = 7.4): 3.6106381
• Log P: 3.6106477
• Molar Refractivity: 144.0733 cm^3
• Polarizability: 55.07592 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds