N-[(10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-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: 181844
• Molecular Formular: C29H36N2O5
• Molecular Mass: 492.60654
• Monoisotopic Mass: 492.26242226
• SMILES: c12c(cc(=O)c(cc2)NCCC2=CCCCC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCC2=CCCCC2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H36N2O5/c1-18(32)31-23-12-10-20-16-26(34-2)28(35-3)29(36-4)27(20)21-11-13-24(25(33)17-22(21)23)30-15-14-19-8-6-5-7-9-19/h8,11,13,16-17,23H,5-7,9-10,12,14-15H2,1-4H3,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: SJJAEULOLHMOQX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-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-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-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: 164237754
• PubChem CID: 16395301

CALCULATED PROPERTIES

• Acid pKa: 15.124762
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2072997
• LogD (pH = 7.4): 3.2197187
• Log P: 3.2198794
• Molar Refractivity: 144.3295 cm^3
• Polarizability: 54.050777 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds