methyl (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-5-(phenylcarbonyloxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methoxycarbonyl-2-methyl-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-methyl-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

Systemtic Name: methyl (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-ethylsulfanyl-5-(phenylcarbonyloxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methoxycarbonyl-2-methyl-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-methoxy-2-methyl-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate Openeye Name: methyl (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-benzyloxy-2-(benzyloxymethyl)-6-ethylsulfanyl-tetrahydropyran-3-yl]oxy-2-methoxycarbonyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate CAS Name: (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-6-(ethylthio)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3-oxanyl]oxy]-2-methoxycarbonyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid methyl ester IUPAC Name: methyl (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-7-benzoyloxy-6-[(2R,3R,4S,5R,6S)-5-benzoyloxy-6-ethylsulfanyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methoxycarbonyl-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate Traditional Name: (2S,4aR,6S,7R,8S,8aR)-6-[[(2S,4aR,6S,7R,8S,8aR)-6-[(2R,3R,4S,5R,6S)-4-benzoxy-2-(benzoxymethyl)-5-benzoyloxy-6-(ethylthio)tetrahydropyran-3-yl]oxy-7-benzoyloxy-2-carbomethoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-benzoyloxy-8-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-carboxylic acid methyl ester Formula: C64H70O22S MolecularWeight: 1223.2924

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1C(C(C(C(O1)COCC2=CC=CC=C2)OC3C(C(C4C(O3)COC(O4)(C)C(=O)OC)OC5C(C(C6C(O5)COC(O6)(C)C(=O)OC)OC)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OCC9=CC=CC=C9)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)CO[C@](O4)(C)C(=O)OC)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)CO[C@](O6)(C)C(=O)OC)OC)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)OCC9=CC=CC=C9)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C64H70O22S/c1-7-87-60-54(82-57(67)42-31-21-12-22-32-42)50(74-34-39-25-15-9-16-26-39)46(43(79-60)35-73-33-38-23-13-8-14-24-38)83-59-53(81-56(66)41-29-19-11-20-30-41)51(48-45(78-59)37-76-64(3,86-48)62(69)72-6)84-58-52(80-55(65)40-27-17-10-18-28-40)49(70-4)47-44(77-58)36-75-63(2,85-47)61(68)71-5/h8-32,43-54,58-60H,7,33-37H2,1-6H3/t43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,58+,59+,60+,63+,64+/m1/s1