4-acetylphenyl (10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

• ChemBase ID: 192343
• Molecular Formular: C30H22N2O7
• Molecular Mass: 522.50488
• Monoisotopic Mass: 522.14270105
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)Oc1ccc(C(=O)C)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@@H]1N2[C@H]([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCO3)C=Cc1c2cccc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C30H22N2O7/c1-16(33)17-6-10-20(11-7-17)39-30(36)27-26-25(22-12-8-18-4-2-3-5-21(18)32(22)27)28(34)31(29(26)35)19-9-13-23-24(14-19)38-15-37-23/h2-14,22,25-27H,15H2,1H3/t22-,25-,26-,27+/m0/s1
• InChIKey: UZSYSIGWKIAMGI-DQTXXJETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetylphenyl (10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-16-carboxylate
• IUPAC Traditional name: 4-acetylphenyl (10S,11R,15S,16R)-13-(2H-1,3-benzodioxol-5-yl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraene-16-carboxylate

Database IDs

• PubChem SID: 164248253
• PubChem CID: 16397832

CALCULATED PROPERTIES

• Acid pKa: 12.056147
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.62662
• LogD (pH = 7.4): 3.6266105
• Log P: 3.62662
• Molar Refractivity: 138.7078 cm^3
• Polarizability: 53.122513 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds