(2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-2-methyl-7-oxidanyl-6-[(2R,3R,4R,5R,6R)-5-oxidanyl-4-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-methyl-7-oxidanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

Systemtic Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-2-methyl-7-oxidanyl-6-[(2R,3R,4R,5R,6R)-5-oxidanyl-4-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-methyl-7-oxidanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid Openeye Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4R,5R,6R)-4-benzyloxy-6-[5-(benzyloxycarbonylamino)pentoxy]-2-(benzyloxymethyl)-5-hydroxy-tetrahydropyran-3-yl]oxy-2-carboxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid CAS Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-7-hydroxy-6-[[(2R,3R,4R,5R,6R)-5-hydroxy-4-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-2-(phenylmethoxymethyl)-3-oxanyl]oxy]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid IUPAC Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-2-carboxy-7-hydroxy-6-[(2R,3R,4R,5R,6R)-5-hydroxy-4-phenylmethoxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid Traditional Name: (2S,4aR,6S,7R,8R,8aR)-6-[[(2S,4aR,6S,7R,8R,8aR)-6-[(2R,3R,4R,5R,6R)-4-benzoxy-2-(benzoxymethyl)-6-[5-(benzyloxycarbonylamino)pentoxy]-5-hydroxy-tetrahydropyran-3-yl]oxy-2-carboxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid Formula: C52H67NO22 MolecularWeight: 1058.08188

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OCC2C(O1)C(C(C(O2)OC3C(C(OC4C3OC(OC4)(C)C(=O)O)OC5C(OC(C(C5OCC6=CC=CC=C6)O)OCCCCCNC(=O)OCC7=CC=CC=C7)COCC8=CC=CC=C8)O)O)OC)C(=O)O

Isomeric SMILES

C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5OCC6=CC=CC=C6)O)OCCCCCNC(=O)OCC7=CC=CC=C7)COCC8=CC=CC=C8)O)O)OC)C(=O)O

InChI

InChI=1S/C52H67NO22/c1-51(48(57)58)67-28-34-40(74-51)42(62-3)36(54)46(70-34)73-44-38(56)47(71-35-29-68-52(2,49(59)60)75-41(35)44)72-39-33(27-63-24-30-16-8-4-9-17-30)69-45(37(55)43(39)65-25-31-18-10-5-11-19-31)64-23-15-7-14-22-53-50(61)66-26-32-20-12-6-13-21-32/h4-6,8-13,16-21,33-47,54-56H,7,14-15,22-29H2,1-3H3,(H,53,61)(H,57,58)(H,59,60)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,51+,52+/m1/s1