N-[(10S)-14-{[3-(dimethylamino)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: 200031
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: c12c(cc(=O)c(cc2)NCCCN(C)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCCCN(C)C)NC(=O)C
• InChI: InChI=1S/C26H35N3O5/c1-16(30)28-20-10-8-17-14-23(32-4)25(33-5)26(34-6)24(17)18-9-11-21(22(31)15-19(18)20)27-12-7-13-29(2)3/h9,11,14-15,20H,7-8,10,12-13H2,1-6H3,(H,27,31)(H,28,30)/t20-/m0/s1
• InChIKey: GVCZPLCHMWLMKG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[3-(dimethylamino)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-(dimethylamino)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: 164255941
• PubChem CID: 6353744

CALCULATED PROPERTIES

• Acid pKa: 15.179486
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.975778
• LogD (pH = 7.4): -0.38022262
• Log P: 1.2231649
• Molar Refractivity: 135.941 cm^3
• Polarizability: 51.026955 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds