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-carboxamide

• ChemBase ID: 209965
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: c12c(cc(=O)c(cc2)N2CCC(C(=O)N)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)N1CCC(CC1)C(=O)N)NC(=O)C
• InChI: InChI=1S/C27H33N3O6/c1-15(31)29-20-7-5-17-13-23(34-2)25(35-3)26(36-4)24(17)18-6-8-21(22(32)14-19(18)20)30-11-9-16(10-12-30)27(28)33/h6,8,13-14,16,20H,5,7,9-12H2,1-4H3,(H2,28,33)(H,29,31)/t20-/m0/s1
• InChIKey: PPZYHTWLNLWINA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-carboxamide
• IUPAC Traditional name: 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-carboxamide

Database IDs

• PubChem SID: 164265875
• PubChem CID: 6574280

CALCULATED PROPERTIES

• Acid pKa: 15.157199
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7525715
• LogD (pH = 7.4): 0.7932328
• Log P: 0.79377663
• Molar Refractivity: 138.5553 cm^3
• Polarizability: 51.851044 Å^3
• Polar Surface Area: 120.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds