methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetyloxy-4-[(2S,3R,4S,5S)-3-acetyloxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylate

Systemtic Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetyloxy-4-[(2S,3R,4S,5S)-3-acetyloxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-oxane-2-carboxylate Openeye Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetoxy-4-[(2S,3R,4S,5S)-3-acetoxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylate CAS Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetyloxy-4-[[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxy-2-oxanyl]oxy]-2-oxanecarboxylic acid methyl ester IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetyloxy-4-[(2S,3R,4S,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxyoxane-2-carboxylate Traditional Name: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carbomethoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-diacetoxy-4-[(2S,3R,4S,5S)-3-acetoxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid methyl ester Formula: C49H74O16 MolecularWeight: 919.10226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(C(COC1OC2C(C(OC(C2OC(=O)C)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC)C)C)C)C(=O)OC)OC(=O)C)O)O

Isomeric SMILES

CC(=O)O[C@@H]1[C@H]([C@H](CO[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)O[C@H]3CC[C@@]4([C@H]5CC=C6[C@@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4C3(C)C)C)C)C(=O)OC)(C)C)C)C(=O)OC)OC(=O)C)O)O

InChI

InChI=1S/C49H74O16/c1-25(50)60-35-34(54)30(53)24-59-41(35)64-37-36(61-26(2)51)38(40(55)57-11)65-42(39(37)62-27(3)52)63-33-16-17-46(8)31(45(33,6)7)15-18-48(10)32(46)14-13-28-29-23-44(4,5)19-21-49(29,43(56)58-12)22-20-47(28,48)9/h13,29-39,41-42,53-54H,14-24H2,1-12H3/t29-,30-,31?,32+,33-,34-,35+,36-,37-,38-,39+,41-,42+,46-,47+,48+,49-/m0/s1