N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

• ChemBase ID: 203199
• Molecular Formular: C28H35N3O7
• Molecular Mass: 525.5934
• Monoisotopic Mass: 525.24750048
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)NCC(=O)N1C[C@H]4[C@](CC1)(O)CCCC4)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)NCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C28H35N3O7/c32-24(30-15-26(34)31-12-11-28(36)10-4-3-5-18(28)16-31)14-29-25(33)17-37-19-8-9-21-20-6-1-2-7-22(20)27(35)38-23(21)13-19/h8-9,13,18,36H,1-7,10-12,14-17H2,(H,29,33)(H,30,32)/t18-,28-/m0/s1
• InChIKey: YTUKMTMUFQONEC-JMQGSBJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[({2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide
• IUPAC Traditional name: N-[({2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}carbamoyl)methyl]-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamide

Database IDs

• PubChem SID: 164259109
• PubChem CID: 16400594

CALCULATED PROPERTIES

• Acid pKa: 11.780528
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.235196
• LogD (pH = 7.4): 0.23518017
• Log P: 0.2351962
• Molar Refractivity: 137.4596 cm^3
• Polarizability: 53.5067 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