(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

• ChemBase ID: 305686
• Molecular Formular: C36H36N2O8
• Molecular Mass: 624.67964
• Monoisotopic Mass: 624.24716612
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)C(=O)NCCc1ccc(cc1)O)OC)/C=C/C(=O)NCCc1ccc(cc1)O
• Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2ccc(cc2)O)cc2c1O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1
• InChIKey: DROXVBRNXCRUHP-XALRPAEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: (2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
• Synonyms: Grossamide

Database IDs

• CAS Number: 80510-06-1

CALCULATED PROPERTIES

• Acid pKa: 9.125547
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 4.81479
• LogD (pH = 7.4): 4.8067994
• Log P: 4.814893
• Molar Refractivity: 174.2435 cm^3
• Polarizability: 66.568954 Å^3
• Polar Surface Area: 146.58 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder