(2S)-N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-1,5,6-Trihydroxy-3-Methyl-8-Oxo-4a,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Aminopropanamide
[CAS# 72615-20-4]

Identification

• Name: (2S)-N-[(3S,4R,4aR,5R,6R)-3-(Dichloromethyl)-1,5,6-Trihydroxy-3-Methyl-8-Oxo-4a,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Aminopropanamide
• Synonyms: (2S)-N-[(3S,4R,4Ar,5R,6R)-3-(Dichloromethyl)-1,5,6-Trihydroxy-3-Methyl-8-Oxo-4A,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Amino-Propanamide; (2S)-N-[(3S,4R,4Ar,5R,6R)-3-(Dichloromethyl)-1,5,6-Trihydroxy-8-Keto-3-Methyl-4A,5,6,7-Tetrahydro-4H-Isochromen-4-Yl]-2-Amino-Propionamide; Nsc-325014
• Molecular Formula: C₁₄H₂₀Cl₂N₂O₆
• Molecular Weight: 383.23
• CAS Registry Number: 72615-20-4
• SMILES: [C@H]12[C@@H](NC(=O)[C@@H](N)C)[C@](OC(=C1C(=O)C[C@@H](O)[C@@H]2O)O)(C(Cl)Cl)C
• InChI: 1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,20-21,23H,3,17H2,1-2H3,(H,18,22)/t4-,6+,8-,9-,10+,14-/m0/s1
• InChIKey: BCAFUXAHPDIYFI-RGBMRXMBSA-N

Properties

• Density: 1.56g/cm³ (Cal.)
• Boiling point: 642.887°C at 760 mmHg (Cal.)
• Flash point: 342.606°C (Cal.)