(2R)-3-[(4a,6,8,12a,12b-Pentahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[a]Anthracen-6alpha-Yl)Sulfanyl]-2-Acetamidopropanoic Acid
[CAS# 136286-50-5]

Identification

• Name: (2R)-3-[(4a,6,8,12a,12b-Pentahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[a]Anthracen-6alpha-Yl)Sulfanyl]-2-Acetamidopropanoic Acid
• Synonyms: (2R)-3-[(4A,6,8,12A,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Sulfanyl]-2-Acetamido-Propanoic Acid; (2R)-3-[(4A,6,8,12A,12B-Pentahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Thio]-2-Acetamidopropanoic Acid; (2R)-3-[(4A,6,8,12A,12B-Pentahydroxy-1,7,12-Triketo-3-Methyl-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Thio]-2-Acetamido-Propionic Acid
• Molecular Formula: C₂₄H₂₅NO₁₁S
• Molecular Weight: 535.52
• CAS Registry Number: 136286-50-5
• SMILES: [C@H](NC(=O)C)(CSC13C(O)(C2(O)C(O)(CC1O)CC(=CC2=O)C)C(=O)C4=C(C3=O)C(=CC=C4)O)C(=O)O
• InChI: 1S/C24H25NO11S/c1-10-6-15(28)23(35)21(34,7-10)8-16(29)22(37-9-13(20(32)33)25-11(2)26)19(31)17-12(4-3-5-14(17)27)18(30)24(22,23)36/h3-6,13,16,27,29,34-36H,7-9H2,1-2H3,(H,25,26)(H,32,33)/t13-,16?,21?,22?,23?,24?/m0/s1
• InChIKey: JTSMUTXXQIUBJR-FJOZLUQASA-N

Properties

• Density: 1.716g/cm³ (Cal.)
• Boiling point: 930.739°C at 760 mmHg (Cal.)
• Flash point: 516.692°C (Cal.)