N-[(10S)-14-{[3-(diethylamino)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: 201332
• Molecular Formular: C28H39N3O5
• Molecular Mass: 497.62636
• Monoisotopic Mass: 497.28897136
• SMILES: c12c(cc(=O)c(cc2)NCCCN(CC)CC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCN(CCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)CC
• InChI: InChI=1S/C28H39N3O5/c1-7-31(8-2)15-9-14-29-23-13-11-20-21(17-24(23)33)22(30-18(3)32)12-10-19-16-25(34-4)27(35-5)28(36-6)26(19)20/h11,13,16-17,22H,7-10,12,14-15H2,1-6H3,(H,29,33)(H,30,32)/t22-/m0/s1
• InChIKey: DHIAVMXDYYOBNX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-{[3-(diethylamino)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-(diethylamino)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: 164257242
• PubChem CID: 6351533

CALCULATED PROPERTIES

• Acid pKa: 15.179487
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4541416
• LogD (pH = 7.4): -0.18650948
• Log P: 1.9367808
• Molar Refractivity: 145.4382 cm^3
• Polarizability: 54.70703 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds