ethyl 4-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperazine-1-carboxylate

• ChemBase ID: 209406
• Molecular Formular: C28H35N3O7
• Molecular Mass: 525.5934
• Monoisotopic Mass: 525.24750048
• SMILES: c12c(cc(=O)c(cc2)N2CCN(C(=O)OCC)CC2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
• InChI: InChI=1S/C28H35N3O7/c1-6-38-28(34)31-13-11-30(12-14-31)22-10-8-19-20(16-23(22)33)21(29-17(2)32)9-7-18-15-24(35-3)26(36-4)27(37-5)25(18)19/h8,10,15-16,21H,6-7,9,11-14H2,1-5H3,(H,29,32)/t21-/m0/s1
• InChIKey: FGXJMTJPMFNIPL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]piperazine-1-carboxylate

Database IDs

• PubChem SID: 164265316
• PubChem CID: 16402763

CALCULATED PROPERTIES

• Acid pKa: 15.184355
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5773154
• LogD (pH = 7.4): 1.5777165
• Log P: 1.5777216
• Molar Refractivity: 145.0447 cm^3
• Polarizability: 54.40408 Å^3
• Polar Surface Area: 106.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds