Aconityldoxorubicin
[CAS# 114390-31-7]

Identification

• Name: Aconityldoxorubicin
• Synonyms: (2Z)-2-[2-[[(2S,3S,4S,6R)-3-Hydroxy-2-Methyl-6-[[(1S,3S)-3,5,12-Trihydroxy-3-(2-Hydroxyacetyl)-10-Methoxy-6,11-Dioxo-2,4-Dihydro-1H-Tetracen-1-Yl]Oxy]Tetrahydropyran-4-Yl]Amino]-2-Oxo-Ethylidene]Butanedioic Acid; (2Z)-2-[2-[[(2S,3S,4S,6R)-3-Hydroxy-2-Methyl-6-[[(1S,3S)-3,5,12-Trihydroxy-3-(2-Hydroxy-1-Oxoethyl)-10-Methoxy-6,11-Dioxo-2,4-Dihydro-1H-Tetracen-1-Yl]Oxy]-4-Tetrahydropyranyl]Amino]-2-Oxoethylidene]Butanedioic Acid; (2Z)-2-[2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-Glycoloyl-3,5,12-Trihydroxy-6,11-Diketo-10-Methoxy-2,4-Dihydro-1H-Tetracen-1-Yl]Oxy]-3-Hydroxy-2-Methyl-Tetrahydropyran-4-Yl]Amino]-2-Keto-Ethylidene]Succinic Acid
• Molecular Formula: C₃₃H₃₃NO₁₆
• Molecular Weight: 699.62
• CAS Registry Number: 114390-31-7
• SMILES: [C@@H]3(O[C@@H]1O[C@H]([C@@H](O)[C@@H](NC(=O)\C=C(C(=O)O)\CC(=O)O)C1)C)C2=C(O)C5=C(C(=C2C[C@](O)(C3)C(=O)CO)O)C(=O)C4=CC=CC(=C4C5=O)OC
• InChI: 1S/C33H33NO16/c1-12-27(40)16(34-20(37)6-13(32(45)46)7-21(38)39)8-22(49-12)50-18-10-33(47,19(36)11-35)9-15-24(18)31(44)26-25(29(15)42)28(41)14-4-3-5-17(48-2)23(14)30(26)43/h3-6,12,16,18,22,27,35,40,42,44,47H,7-11H2,1-2H3,(H,34,37)(H,38,39)(H,45,46)/b13-6-/t12-,16-,18-,22-,27+,33-/m0/s1
• InChIKey: XULUYSQCLZAMJZ-DZMFYADZSA-N

Properties

• Density: 1.688g/cm³ (Cal.)
• Boiling point: 1062.746°C at 760 mmHg (Cal.)
• Flash point: 596.527°C (Cal.)