Bis-clindamycinyl-(2,2-dimethyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran) Phosphate

Analyte Name

Bis-clindamycinyl-(2,2-dimethyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran) Phosphate

Molecular Formula

C42 H73 Cl2 N4 O12 P S2

Molecular Weight

992.058

Accurate Mass

990.378

SMILES

CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O[C@H]3[C@H](O[C@H]([C@H](NC(=O)[C@@H]4C[C@@H](CCC)CN4C)[C@H](C)Cl)C5OC(C)(C)O[C@H]35)SC)[C@H]6OC(C)(C)OC26

InChI

InChI=1S/C42H73Cl2N4O12PS2/c1-13-15-23-17-25(47(9)19-23)37(49)45-27(21(3)43)29-31-33(57-41(5,6)55-31)35(39(53-29)62-11)59-61(51,52)60-36-34-32(56-42(7,8)58-34)30(54-40(36)63-12)28(22(4)44)46-38(50)26-18-24(16-14-2)20-48(26)10/h21-36,39-40H,13-20H2,1-12H3,(H,45,49)(H,46,50)(H,51,52)/t21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31?,32?,33-,34-,35+,36+,39+,40+/m0/s1

IUPAC

bis[(4R,6R,7R,7aS)-4-[(1S,2S)-2-chloro-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]propyl]-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] hydrogen phosphate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat