[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6R)-4-acetyloxy-5-bis(phenylmethoxy)phosphoryloxy-6-[(2S)-3-oxidanylidene-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-3-yl] 4-methylbenzoate

Systemtic Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6R)-4-acetyloxy-5-bis(phenylmethoxy)phosphoryloxy-6-[(2S)-3-oxidanylidene-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-3-yl] 4-methylbenzoate Openeye Name: [(2R,3S,4S,5R,6S)-5-acetoxy-6-[(3R,4S,5R,6R)-4-acetoxy-6-[(2S)-3-benzyloxy-2-(benzyloxycarbonylamino)-3-oxo-propoxy]-5-dibenzyloxyphosphoryloxy-tetrahydropyran-3-yl]oxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[[(3R,4S,5R,6R)-4-acetyloxy-5-bis(phenylmethoxy)phosphoryloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]-3-oxanyl]oxy]-2-(hydroxymethyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-3-oxanyl] ester IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(3R,4S,5R,6R)-4-acetyloxy-5-bis(phenylmethoxy)phosphoryloxy-6-[(2S)-3-oxo-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [(2R,3S,4S,5R,6S)-5-acetoxy-6-[(3R,4S,5R,6R)-4-acetoxy-6-[(2S)-3-benzoxy-2-(benzyloxycarbonylamino)-3-keto-propoxy]-5-dibenzoxyphosphoryloxy-tetrahydropyran-3-yl]oxy-2-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester Formula: C69H78NO29P MolecularWeight: 1416.320681

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC4COC(C(C4OC(=O)C)OP(=O)(OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC(C(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)CO

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]4CO[C@H]([C@@H]([C@H]4OC(=O)C)OP(=O)(OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC[C@@H](C(=O)OCC7=CC=CC=C7)NC(=O)OCC8=CC=CC=C8)CO

InChI

InChI=1S/C69H78NO29P/c1-40-28-30-51(31-29-40)64(78)97-56-53(32-71)94-67(62(93-46(7)77)60(56)98-68-61(92-45(6)76)59(91-44(5)75)57(89-42(3)73)54(96-68)38-82-41(2)72)95-55-39-85-66(84-37-52(65(79)83-33-47-20-12-8-13-21-47)70-69(80)86-34-48-22-14-9-15-23-48)63(58(55)90-43(4)74)99-100(81,87-35-49-24-16-10-17-25-49)88-36-50-26-18-11-19-27-50/h8-31,52-63,66-68,71H,32-39H2,1-7H3,(H,70,80)/t52-,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,66+,67-,68-/m0/s1