[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,3R,4R,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-[(1R)-1-oxidanylethyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

Systemtic Name: [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-5-[(2S,3R,4R,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-17-[(1R)-1-oxidanylethyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate Openeye Name: [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetoxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate CAS Name: benzoic acid [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[[(2R,4S,5R,6R)-5-[[(2S,4R,5R,6R)-5-[[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] ester IUPAC Name: [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetyloxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate Traditional Name: benzoic acid [(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11-acetoxy-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] ester Formula: C51H78O17 MolecularWeight: 963.15482

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6C5C(C(C7(C6(CCC7C(C)O)O)C)OC(=O)C8=CC=CC=C8)OC(=O)C)C)C)C)O)OC)O

Isomeric SMILES

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@@H]6[C@@H](CCC5C4)[C@]7(CC[C@@H]([C@]7([C@@H]([C@H]6OC(=O)C)OC(=O)C8=CC=CC=C8)C)[C@@H](C)O)O)C)C)C)O)OC)O

InChI

InChI=1S/C51H78O17/c1-25(52)33-19-21-51(57)34-17-16-31-22-32(18-20-49(31,6)39(34)44(64-29(5)53)46(50(33,51)7)68-47(56)30-14-12-11-13-15-30)65-37-23-35(58-8)42(27(3)61-37)66-38-24-36(59-9)43(28(4)62-38)67-48-41(55)45(60-10)40(54)26(2)63-48/h11-15,25-28,31-46,48,52,54-55,57H,16-24H2,1-10H3/t25-,26-,27-,28-,31?,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+/m1/s1