[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxy-5-oxidanyl-4-triethylsilyloxy-oxan-3-yl] 4-methoxybenzoate

Systemtic Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxy-5-oxidanyl-4-triethylsilyloxy-oxan-3-yl] 4-methoxybenzoate Openeye Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1,5-dimethyl-2-oxo-hexyl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-5-hydroxy-4-triethylsilyloxy-tetrahydropyran-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-oxanyl]oxy]-5-hydroxy-4-triethylsilyloxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-5-hydroxy-4-triethylsilyloxyoxan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-keto-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-5-hydroxy-4-triethylsilyloxy-tetrahydropyran-3-yl] ester Formula: C53H82O15Si MolecularWeight: 987.29468

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Descriptors Computed from Structure

Canonical SMILES:

CC[Si](CC)(CC)OC1C(COC(C1OC(=O)C2=CC=C(C=C2)OC)OC3C(COC(C3OC(=O)C)OC4CC5C6CC=C7CC(CCC7(C6CCC5(C4(C(C)C(=O)CCC(C)C)O)C)C)O)O)O

Isomeric SMILES

CC[Si](CC)(CC)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C2=CC=C(C=C2)OC)O[C@H]3[C@H](CO[C@H]([C@@H]3OC(=O)C)O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@H](CC[C@@]7([C@H]6CC[C@@]5([C@]4([C@H](C)C(=O)CCC(C)C)O)C)C)O)O)O

InChI

InChI=1S/C53H82O15Si/c1-11-69(12-2,13-3)68-45-42(58)29-63-50(47(45)66-48(59)33-15-18-36(61-10)19-16-33)67-44-41(57)28-62-49(46(44)64-32(7)54)65-43-27-39-37-20-17-34-26-35(55)22-24-51(34,8)38(37)23-25-52(39,9)53(43,60)31(6)40(56)21-14-30(4)5/h15-19,30-31,35,37-39,41-47,49-50,55,57-58,60H,11-14,20-29H2,1-10H3/t31-,35+,37-,38+,39+,41+,42-,43+,44+,45+,46-,47-,49+,50+,51+,52+,53-/m1/s1