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42-O-[2-[[Hydroxy[2-(trimethylammonio)ethoxy]phosphinyl]oxy]ethyl] rapamycin inner salt , CAS No.1062645-51-5
Names and Identifiers
IUPAC Name | 2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24E,26Z,28E,30R,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[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate |
INCHI | InChI=1S/C58H95N2O17P/c1-37-19-15-14-16-20-38(2)49(70-11)35-45-24-22-43(7)58(67,77-45)55(64)56(65)59-26-18-17-21-46(59)57(66)76-50(36-47(61)39(3)32-42(6)53(63)54(72-13)52(62)41(5)31-37)40(4)33-44-23-25-48(51(34-44)71-12)73-29-30-75-78(68,69)74-28-27-60(8,9)10/h14-16,19-20,32,37,39-41,43-46,48-51,53-54,63,67H,17-18,21-31,33-36H2,1-13H3/b16-14-,19-15+,38-20+,42-32-/t37-,39-,40-,41-,43-,44+,45+,46+,48-,49-,50+,51-,53-,54+,58-/m1/s1 |
InChi Key | XBFREHBEJFQNTO-SHMIFLSFSA-N |
Canonical SMILES | CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCOP(=O)([O-])OCC[N+](C)(C)C)C)C)O)OC)C)C)C)OC |
PubChem CID | 155908796 |
Molecular Weight | 1123.35 |
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