(2R)-2-Acetamido-3-[(5,10-Dihydroxy-4,9-Dimethoxy-6-Oxo-7,8,9,11-Tetrahydrobenzo[h]Fluoren-2-Yl)Methylsulfanyl]Propanoic Acid
[CAS# 154163-82-3]

Identification

• Name: (2R)-2-Acetamido-3-[(5,10-Dihydroxy-4,9-Dimethoxy-6-Oxo-7,8,9,11-Tetrahydrobenzo[h]Fluoren-2-Yl)Methylsulfanyl]Propanoic Acid
• Synonyms: (2R)-2-Acetamido-3-[(5,10-Dihydroxy-4,9-Dimethoxy-6-Oxo-7,8,9,11-Tetrahydrobenzo[H]Fluoren-2-Yl)Methylthio]Propanoic Acid; (2R)-2-Acetamido-3-[(5,10-Dihydroxy-6-Keto-4,9-Dimethoxy-7,8,9,11-Tetrahydrobenzo[H]Fluoren-2-Yl)Methylthio]Propionic Acid; Cysfluoretin
• Molecular Formula: C₂₅H₂₇NO₈S
• Molecular Weight: 501.55
• CAS Registry Number: 154163-82-3
• SMILES: [C@H](NC(=O)C)(CSCC4=CC2=C(C1=C(O)C3=C(C(=C1C2)O)C(OC)CCC3=O)C(=C4)OC)C(=O)O
• InChI: 1S/C25H27NO8S/c1-11(27)26-15(25(31)32)10-35-9-12-6-13-8-14-20(19(13)18(7-12)34-3)24(30)21-16(28)4-5-17(33-2)22(21)23(14)29/h6-7,15,17,29-30H,4-5,8-10H2,1-3H3,(H,26,27)(H,31,32)/t15-,17?/m0/s1
• InChIKey: XSTMCEQPHBSFEK-MYJWUSKBSA-N

Properties

• Density: 1.484g/cm³ (Cal.)
• Boiling point: 789.895°C at 760 mmHg (Cal.)
• Flash point: 431.513°C (Cal.)