(1R,2R,4S)-4-{(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-19,30-Dimethoxy-15,17,21,23,29,35-Hexamethyl-2,3,10,14,20-Pentaoxo-11,36-Dioxa-4-Azatricyclo[30.3.1.0^{4 ,9}]Hexatriaconta-16,24,26,28-Tetraen-12-Yl]Propyl}-2-Methoxycyclohexyl 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylate
[CAS# 162635-03-2]

Identification

• Name: (1R,2R,4S)-4-{(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-19,30-Dimethoxy-15,17,21,23,29,35-Hexamethyl-2,3,10,14,20-Pentaoxo-11,36-Dioxa-4-Azatricyclo[30.3.1.0^{4 ,9}]Hexatriaconta-16,24,26,28-Tetraen-12-Yl]Propyl}-2-Methoxycyclohexyl 2,2,5-Trimethyl-1,3-Dioxane-5-Carboxylate
• Synonyms: Temsirolimus Acetonide
• Molecular Formula: C₅₉H₉₁NO₁₆
• Molecular Weight: 1070.35
• CAS Registry Number: 162635-03-2
• SMILES: C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C5(COC(OC5)(C)C)C)C)/C)O)OC)C)C)/C)OC
• InChI: 1S/C59H91NO16/c1-35-19-15-14-16-20-36(2)47(69-11)31-43-24-22-41(7)59(68,76-43)53(64)54(65)60-26-18-17-21-44(60)55(66)74-48(32-45(61)37(3)28-40(6)51(63)52(71-13)50(62)39(5)27-35)38(4)29-42-23-25-46(49(30-42)70-12)75-56(67)58(10)33-72-57(8,9)73-34-58/h14-16,19-20,28,35,37-39,41-44,46-49,51-52,63,68H,17-18,21-27,29-34H2,1-13H3/b16-14+,19-15+,36-20+,40-28+/t35-,37-,38-,39-,41-,42+,43+,44+,46-,47+,48+,49-,51-,52+,59-/m1/s1
• InChIKey: YGGRYGCDSJUKRW-HNXTYUFFSA-N

Properties

• Density: 1.189g/cm³ (Cal.)
• Boiling point: 1023.844°C at 760 mmHg (Cal.)
• Flash point: 573°C (Cal.)
• Refractive index: 1.547 (Cal.)