N-[(10S)-14-{[2-(dimethylamino)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: 185117
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: c12c(cc(=O)c(cc2)NCCN(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCN(C)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C25H33N3O5/c1-15(29)27-19-9-7-16-13-22(31-4)24(32-5)25(33-6)23(16)17-8-10-20(21(30)14-18(17)19)26-11-12-28(2)3/h8,10,13-14,19H,7,9,11-12H2,1-6H3,(H,26,30)(H,27,29)/t19-/m0/s1
• InChIKey: FSISLLNMVKHBPA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[2-(dimethylamino)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-(dimethylamino)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: 164241027
• PubChem CID: 6352940

CALCULATED PROPERTIES

• Acid pKa: 15.085616
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.124489
• LogD (pH = 7.4): 0.60879266
• Log P: 1.1632051
• Molar Refractivity: 131.0756 cm^3
• Polarizability: 49.187603 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds