N-[(10S)-14-(cyclohexylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 198809
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)NC2CCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC2CCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-16(30)28-21-12-10-17-14-24(32-2)26(33-3)27(34-4)25(17)19-11-13-22(23(31)15-20(19)21)29-18-8-6-5-7-9-18/h11,13-15,18,21H,5-10,12H2,1-4H3,(H,28,30)(H,29,31)/t21-/m0/s1
• InChIKey: IXHMVOXQQSWYKQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254719
• PubChem CID: 6576133

CALCULATED PROPERTIES

• Acid pKa: 15.223832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.921466
• LogD (pH = 7.4): 2.9435422
• Log P: 2.9438312
• Molar Refractivity: 134.0707 cm^3
• Polarizability: 50.612953 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds