N-[(10S)-14-{[3-(dibutylamino)propyl]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: 211948
• Molecular Formular: C32H47N3O5
• Molecular Mass: 553.73268
• Monoisotopic Mass: 553.35157162
• SMILES: c12c(cc(=O)c(cc2)NCCCN(CCCC)CCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCN(CCCC)CCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C32H47N3O5/c1-7-9-17-35(18-10-8-2)19-11-16-33-27-15-13-24-25(21-28(27)37)26(34-22(3)36)14-12-23-20-29(38-4)31(39-5)32(40-6)30(23)24/h13,15,20-21,26H,7-12,14,16-19H2,1-6H3,(H,33,37)(H,34,36)/t26-/m0/s1
• InChIKey: LELPAELXJQQSIG-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[3-(dibutylamino)propyl]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-{[3-(dibutylamino)propyl]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: 164267858
• PubChem CID: 16404166

CALCULATED PROPERTIES

• Acid pKa: 15.179491
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.40637255
• LogD (pH = 7.4): 1.2753543
• Log P: 3.8709629
• Molar Refractivity: 163.6882 cm^3
• Polarizability: 62.071667 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds