2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]azo-phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid CAS Name: 2-[[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-[(carboxymethylamino)-oxomethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[3,5-bis[[(3aR,5S,6R,6aR)-5-[(carboxymethylamino)-oxomethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]azophenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[(3aR,5S,6R,6aR)-6-[[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]diazenyl]phenyl]methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid Traditional Name: 2-[[(3aR,5S,6R,6aR)-6-[3-[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]-5-[3,5-bis[[(3aR,5S,6R,6aR)-5-(carboxymethylcarbamoyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxymethyl]phenyl]azo-benzyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl]amino]acetic acid Formula: C56H70N6O28 MolecularWeight: 1275.1784

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC2C(C(OC2O1)C(=O)NCC(=O)O)OCC3=CC(=CC(=C3)N=NC4=CC(=CC(=C4)COC5C6C(OC5C(=O)NCC(=O)O)OC(O6)(C)C)COC7C8C(OC7C(=O)NCC(=O)O)OC(O8)(C)C)COC9C1C(OC9C(=O)NCC(=O)O)OC(O1)(C)C)C

Isomeric SMILES

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)C(=O)NCC(=O)O)OCC3=CC(=CC(=C3)N=NC4=CC(=CC(=C4)CO[C@@H]5[C@@H]6[C@H](O[C@@H]5C(=O)NCC(=O)O)OC(O6)(C)C)CO[C@@H]7[C@@H]8[C@H](O[C@@H]7C(=O)NCC(=O)O)OC(O8)(C)C)CO[C@@H]9[C@@H]1[C@H](O[C@@H]9C(=O)NCC(=O)O)OC(O1)(C)C)C

InChI

InChI=1S/C56H70N6O28/c1-53(2)83-41-33(37(79-49(41)87-53)45(71)57-15-29(63)64)75-19-23-9-24(20-76-34-38(46(72)58-16-30(65)66)80-50-42(34)84-54(3,4)88-50)12-27(11-23)61-62-28-13-25(21-77-35-39(47(73)59-17-31(67)68)81-51-43(35)85-55(5,6)89-51)10-26(14-28)22-78-36-40(48(74)60-18-32(69)70)82-52-44(36)86-56(7,8)90-52/h9-14,33-44,49-52H,15-22H2,1-8H3,(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,49+,50+,51+,52+/m0/s1