[(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-methyl-4,5-bis(prop-2-enoxy)oxan-3-yl]oxy-2,2-dimethyl-7-[2,2,2-tris(chloranyl)ethanoylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-methyl-oxan-3-yl] ethanoate

Systemtic Name: [(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-oxan-3-yl]oxy-6-methyl-4,5-bis(prop-2-enoxy)oxan-3-yl]oxy-2,2-dimethyl-7-[2,2,2-tris(chloranyl)ethanoylamino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-methyl-oxan-3-yl] ethanoate Openeye Name: [(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4R,5S,6S)-4,5-diallyloxy-2-[(2R,3R,4R,5S,6S)-5-benzyloxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3-yl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetoxy-2-methyl-tetrahydropyran-3-yl] acetate CAS Name: acetic acid [(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[[(2S,3R,4R,5S,6S)-2-[[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-5-phenylmethoxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxanyl]oxy]-3-oxanyl]oxy]-6-methyl-4,5-bis(prop-2-enoxy)-3-oxanyl]oxy]-2,2-dimethyl-7-[(2,2,2-trichloro-1-oxoethyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-methyl-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyl-4,5-bis(prop-2-enoxy)oxan-3-yl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate Traditional Name: acetic acid [(2S,3S,4R,5R,6S)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2S,3R,4R,5S,6S)-4,5-diallyloxy-2-[(2R,3R,4R,5S,6S)-5-benzoxy-2-methoxy-6-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoxy-6-(benzoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3-yl]oxy-2,2-dimethyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetoxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C83H102Cl3NO26 MolecularWeight: 1636.04808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC)C)OCC3=CC=CC=C3)OC4C(C(C(C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OC9C(C(C1C(O9)COC(O1)(C)C)OC1C(C(C(C(O1)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C(Cl)(Cl)Cl)OCC=C)OCC=C

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC)C)OCC3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)O[C@H]9[C@@H]([C@H]([C@H]1[C@H](O9)COC(O1)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C(Cl)(Cl)Cl)OCC=C)OCC=C

InChI

InChI=1S/C83H102Cl3NO26/c1-12-39-94-62-48(3)102-79(73(68(62)95-40-13-2)111-76-61(87-81(91)83(84,85)86)67(66-60(107-76)47-100-82(9,10)113-66)109-80-75(106-53(8)90)71(105-52(7)89)64(50(5)103-80)104-51(6)88)112-74-70(63(49(4)101-77(74)92-11)96-42-55-31-21-15-22-32-55)110-78-72(99-45-58-37-27-18-28-38-58)69(98-44-57-35-25-17-26-36-57)65(97-43-56-33-23-16-24-34-56)59(108-78)46-93-41-54-29-19-14-20-30-54/h12-38,48-50,59-80H,1-2,39-47H2,3-11H3,(H,87,91)/t48-,49-,50-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80-/m0/s1