N-[(10S)-14-{[2-(3-fluorophenyl)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: 207840
• Molecular Formular: C29H31FN2O5
• Molecular Mass: 506.5652432
• Monoisotopic Mass: 506.22170032
• SMILES: c12c(cc(=O)c(cc2)NCCc2cc(F)ccc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2cccc(c2)F)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C29H31FN2O5/c1-17(33)32-23-10-8-19-15-26(35-2)28(36-3)29(37-4)27(19)21-9-11-24(25(34)16-22(21)23)31-13-12-18-6-5-7-20(30)14-18/h5-7,9,11,14-16,23H,8,10,12-13H2,1-4H3,(H,31,34)(H,32,33)/t23-/m0/s1
• InChIKey: JOQLNGOHDIFJBA-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[2-(3-fluorophenyl)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-(3-fluorophenyl)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: 164263750
• PubChem CID: 6572928

CALCULATED PROPERTIES

• Acid pKa: 15.098373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.289748
• LogD (pH = 7.4): 3.3002613
• Log P: 3.300397
• Molar Refractivity: 142.6405 cm^3
• Polarizability: 53.159847 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds