(2R,3S,7R,9S,10S,11R)-10-[(2S,3R,4S,6R)-4-Dimethylamino-3-Hydroxy-6-Methyl-Oxan-2-Yl]Oxy-2-Ethyl-3-Hydroxy-3,7,9,11-Tetramethyl-1-Oxacyclododec-4-Ene-6,12-Dione
[CAS# 497-72-3]

Identification

• Name: (2R,3S,7R,9S,10S,11R)-10-[(2S,3R,4S,6R)-4-Dimethylamino-3-Hydroxy-6-Methyl-Oxan-2-Yl]Oxy-2-Ethyl-3-Hydroxy-3,7,9,11-Tetramethyl-1-Oxacyclododec-4-Ene-6,12-Dione
• Synonyms: (3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-Dimethylamino-3-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-12-Ethyl-11-Hydroxy-3,5,7,11-Tetramethyl-1-Oxacyclododec-9-Ene-2,8-Dione; (3R,4S,5S,7R,9E,11S,12R)-4-[[(2S,3R,4S,6R)-4-Dimethylamino-3-Hydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-12-Ethyl-11-Hydroxy-3,5,7,11-Tetramethyl-1-Oxacyclododec-9-Ene-2,8-Dione; (3R,4S,5S,7R,9E,11S,12R)-4-[(2S,3R,4S,6R)-4-Dimethylamino-3-Hydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-12-Ethyl-11-Hydroxy-3,5,7,11-Tetramethyl-1-Oxacyclododec-9-Ene-2,8-Quinone
• Molecular Formula: C₂₅H₄₃NO₇
• Molecular Weight: 469.62
• CAS Registry Number: 497-72-3
• SMILES: [C@@H]1([C@@H]([C@@H](N(C)C)C[C@H](O1)C)O)O[C@@H]2[C@H](C(O[C@@H]([C@](O)(C)\C=C\C([C@@H](C[C@@H]2C)C)=O)CC)=O)C
• InChI: 1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
• InChIKey: HUKYPYXOBINMND-HYUJHOPRSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 631.9±55.0°C at 760 mmHg (Cal.)
• Flash point: 336.0±31.5°C (Cal.)

References

• (1): Giraldes et al.. Structural and Mechanistic Insights of Polyketide Macrolactonization from Polyketide-based Affinity Labels, Nature Chemical Biology, 2006