(2R)-3-[(4a,8,12a,12a-Tetrahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[a]Anthracen-6alpha-Yl)Sulfanyl]-2-Acetamidopropanoic Acid
[CAS# 136286-49-2]

Identification

• Name: (2R)-3-[(4a,8,12a,12a-Tetrahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[a]Anthracen-6alpha-Yl)Sulfanyl]-2-Acetamidopropanoic Acid
• Synonyms: (2R)-3-[(4A,8,12A,12B-Tetrahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Sulfanyl]-2-Acetamido-Propanoic Acid; (2R)-3-[(4A,8,12A,12B-Tetrahydroxy-3-Methyl-1,7,12-Trioxo-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Thio]-2-Acetamidopropanoic Acid; (2R)-3-[(4A,8,12A,12B-Tetrahydroxy-1,7,12-Triketo-3-Methyl-5,6-Dihydro-4H-Benzo[A]Anthracen-6A-Yl)Thio]-2-Acetamido-Propionic Acid
• Molecular Formula: C₂₄H₂₅NO₁₀S
• Molecular Weight: 519.52
• CAS Registry Number: 136286-49-2
• SMILES: [C@H](NC(=O)C)(CSC13C(O)(C2(O)C(O)(CC1)CC(=CC2=O)C)C(=O)C4=C(C3=O)C(=CC=C4)O)C(=O)O
• InChI: 1S/C24H25NO10S/c1-11-8-16(28)23(34)21(33,9-11)6-7-22(36-10-14(20(31)32)25-12(2)26)19(30)17-13(4-3-5-15(17)27)18(29)24(22,23)35/h3-5,8,14,27,33-35H,6-7,9-10H2,1-2H3,(H,25,26)(H,31,32)/t14-,21?,22?,23?,24?/m0/s1
• InChIKey: QJBRZZUZDREZIP-KCBNJNFFSA-N

Properties

• Density: 1.653g/cm³ (Cal.)
• Boiling point: 886.099°C at 760 mmHg (Cal.)
• Flash point: 489.695°C (Cal.)