Monomer of enoxaparin sodium

Structural Information

Molecular Formula

C₄₂H₆₃N₃O₃₅S₂

SMILES

C[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@@H]2CC([C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)NC(=O)C)C(=O)O)CO)OC5[C@@H]([C@H]([C@@H](OC5C(=O)O)OC6[C@H]7CO[C@H](O7)[C@@H]([C@H]6O)NS(=O)(=O)O)O)O)NC(=O)C

InChI

InChI=1S/C42H63N3O35S2/c1-9-19(43-10(2)47)39(79-33-27(55)28(56)42(80-34(33)37(61)62)78-31-17-7-69-38(74-17)21(25(31)53)45-81(63,64)65)73-16(6-46)29(9)71-14-4-12(35(57)58)30(26(54)23(14)51)76-40-20(44-11(3)48)24(52)32(18(75-40)8-70-82(66,67)68)77-41-22(50)13(49)5-15(72-41)36(59)60/h5,9,12-14,16-34,38-42,45-46,49-56H,4,6-8H2,1-3H3,(H,43,47)(H,44,48)(H,57,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)/t9-,12?,13+,14-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31?,32-,33?,34?,38-,39-,40-,41+,42-/m1/s1

InChIKey

PYAHGCWYQOISIP-OXDKKKEHSA-N

Compound name

(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(1R,2R,3R,4R)-4-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-[[(1R,3R,4R,5R)-3-hydroxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-methyloxan-3-yl]oxy-6-carboxy-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

• CID 60196282
• CID 72679307