N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase ID: 202752
• Molecular Formular: C28H35N3O7
• Molecular Mass: 525.5934
• Monoisotopic Mass: 525.24750048
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)NCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C
• Canonical SMILES: O=C(NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O)CNC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C28H35N3O7/c1-17-11-21(26-19-6-4-7-20(19)27(35)38-22(26)12-17)37-16-24(33)29-13-23(32)30-14-25(34)31-10-9-28(36)8-3-2-5-18(28)15-31/h11-12,18,36H,2-10,13-16H2,1H3,(H,29,33)(H,30,32)/t18-,28-/m0/s1
• InChIKey: TXIKBQYWWSLPJI-JMQGSBJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC Traditional name: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

Database IDs

• PubChem SID: 164258662
• PubChem CID: 16400333

CALCULATED PROPERTIES

• Acid pKa: 11.881184
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.30404875
• LogD (pH = 7.4): 0.3040362
• Log P: 0.30404893
• Molar Refractivity: 137.8998 cm^3
• Polarizability: 53.4346 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds