N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[3-(propan-2-yloxy)propyl]amino}tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 210023
• Molecular Formular: C27H36N2O6
• Molecular Mass: 484.58454
• Monoisotopic Mass: 484.25733688
• SMILES: c12c(cc(=O)c(cc2)NCCCOC(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCCOC(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H36N2O6/c1-16(2)35-13-7-12-28-22-11-9-19-20(15-23(22)31)21(29-17(3)30)10-8-18-14-24(32-4)26(33-5)27(34-6)25(18)19/h9,11,14-16,21H,7-8,10,12-13H2,1-6H3,(H,28,31)(H,29,30)/t21-/m0/s1
• InChIKey: DPKMAFIHAHUNEP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-13-oxo-14-{[3-(propan-2-yloxy)propyl]amino}tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-14-[(3-isopropoxypropyl)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: 164265933
• PubChem CID: 16403072

CALCULATED PROPERTIES

• Acid pKa: 15.136185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.921574
• LogD (pH = 7.4): 1.9308089
• Log P: 1.9309279
• Molar Refractivity: 138.1328 cm^3
• Polarizability: 52.042118 Å^3
• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds