2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid

Systemtic Name: 2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxidanylidene-octanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid Openeye Name: 2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxo-octanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid CAS Name: 2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-1,8-dioxooctyl]amino]-3-(1-methyl-4-imidazolyl)propanoic acid IUPAC Name: 2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid Traditional Name: 2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-keto-octanoyl]amino]-3-(1-methylimidazol-4-yl)propionic acid Formula: C41H57N3O10 MolecularWeight: 751.90538

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)NC(CC6=CN(C=N6)C)C(=O)O)O

Isomeric SMILES

CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)NC(CC6=CN(C=N6)C)C(=O)O)O

InChI

InChI=1S/C41H57N3O10/c1-25(45)53-33-21-41(51)31-13-12-27-19-29(15-17-39(27,2)30(31)16-18-40(41,3)37(33)26-11-14-35(47)52-23-26)54-36(48)10-8-6-5-7-9-34(46)43-32(38(49)50)20-28-22-44(4)24-42-28/h11,14,22-24,27,29-33,37,51H,5-10,12-13,15-21H2,1-4H3,(H,43,46)(H,49,50)/t27-,29+,30+,31-,32?,33+,37+,39+,40-,41+/m1/s1