ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate

• ChemBase ID: 210272
• Molecular Formular: C29H36N2O7
• Molecular Mass: 524.60534
• Monoisotopic Mass: 524.2522515
• SMILES: c12c(cc(=O)c(cc2)N2CCC(C(=O)OCC)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C29H36N2O7/c1-6-38-29(34)18-11-13-31(14-12-18)23-10-8-20-21(16-24(23)33)22(30-17(2)32)9-7-19-15-25(35-3)27(36-4)28(37-5)26(19)20/h8,10,15-16,18,22H,6-7,9,11-14H2,1-5H3,(H,30,32)/t22-/m0/s1
• InChIKey: XYVYPYCGAREKRP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164266182
• PubChem CID: 16403211

CALCULATED PROPERTIES

• Acid pKa: 15.212388
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0942063
• LogD (pH = 7.4): 2.103304
• Log P: 2.1034212
• Molar Refractivity: 146.2508 cm^3
• Polarizability: 55.090343 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds