methyl 2-[(10S,11R,15S,16R)-16-[4-(acetyloxy)benzoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2(7),3,5,8-tetraen-13-yl]benzoate

• ChemBase ID: 194521
• Molecular Formular: C31H24N2O7
• Molecular Mass: 536.53146
• Monoisotopic Mass: 536.15835112
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)c1ccc(OC(=O)C)cc1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](N1[C@H]2C=Cc2c1cccc2)C(=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C31H24N2O7/c1-17(34)40-20-14-11-19(12-15-20)28(35)27-26-25(24-16-13-18-7-3-5-9-22(18)32(24)27)29(36)33(30(26)37)23-10-6-4-8-21(23)31(38)39-2/h3-16,24-27H,1-2H3/t24-,25-,26-,27+/m0/s1
• InChIKey: PUXCXRWWPBMBRJ-YIPNQBBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(10S,11R,15S,16R)-16-[4-(acetyloxy)benzoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraen-13-yl]benzoate
• IUPAC Traditional name: methyl 2-[(10S,11R,15S,16R)-16-[4-(acetyloxy)benzoyl]-12,14-dioxo-1,13-diazatetracyclo[8.6.0.0^2,^7.0^1^1,^1^5]hexadeca-2(7),3,5,8-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164250431
• PubChem CID: 16398333

CALCULATED PROPERTIES

• Acid pKa: 11.92554
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.0068636
• LogD (pH = 7.4): 4.0068507
• Log P: 4.0068636
• Molar Refractivity: 144.9662 cm^3
• Polarizability: 55.070793 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds