N-[(10S)-14-(4-benzylpiperazin-1-yl)-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: 209865
• Molecular Formular: C32H37N3O5
• Molecular Mass: 543.65328
• Monoisotopic Mass: 543.2733213
• SMILES: c12c(cc(=O)c(cc2)N2CCN(Cc3ccccc3)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCN(CC2)Cc2ccccc2)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C32H37N3O5/c1-21(36)33-26-12-10-23-18-29(38-2)31(39-3)32(40-4)30(23)24-11-13-27(28(37)19-25(24)26)35-16-14-34(15-17-35)20-22-8-6-5-7-9-22/h5-9,11,13,18-19,26H,10,12,14-17,20H2,1-4H3,(H,33,36)/t26-/m0/s1
• InChIKey: VWFCOPDGPMAMRW-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-14-(4-benzylpiperazin-1-yl)-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-(4-benzylpiperazin-1-yl)-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: 164265775
• PubChem CID: 6352954

CALCULATED PROPERTIES

• Acid pKa: 15.162703
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3028978
• LogD (pH = 7.4): 2.846312
• Log P: 3.0992012
• Molar Refractivity: 159.0139 cm^3
• Polarizability: 59.88555 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds