(3S)-3-Amino-5,12-Dihydroxy-3-[(1R)-1-Hydroxyethyl]-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl 2-Deoxy-beta-D-Threo-Pentopyranoside
[CAS# 186353-53-7]

Identification

• Name: (3S)-3-Amino-5,12-Dihydroxy-3-[(1R)-1-Hydroxyethyl]-6,11-Dioxo-1,2,3,4,6,11-Hexahydro-1-Tetracenyl 2-Deoxy-beta-D-Threo-Pentopyranoside
• Synonyms: Amrubicinol (Mixture of Diastereomers)
• Molecular Formula: C₂₅H₂₇NO₉
• Molecular Weight: 485.48
• CAS Registry Number: 186353-53-7
• SMILES: CC([C@@]1(Cc2c(c(c3c(c2O)C(=O)c4ccccc4C3=O)O)C(C1)O[C@H]5C[C@H]([C@@H](CO5)O)O)N)O
• InChI: 1S/C25H27NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,10,14-17,27-29,32-33H,6-9,26H2,1H3/t10?,14-,15-,16?,17+,25+/m1/s1
• InChIKey: HSDGDISMODBEAN-OAIQOSRFSA-N

Properties

• Density: 1.606g/cm³ (Cal.)
• Boiling point: 720.089°C at 760 mmHg (Cal.)
• Flash point: 389.296°C (Cal.)
• Refractive index: 1.728 (Cal.)