[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-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-4,5-bis(oxidanyl)oxan-3-yl] 4-methylbenzoate

Systemtic Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)-1-oxidanylidene-propan-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-4,5-bis(oxidanyl)oxan-3-yl] 4-methylbenzoate Openeye Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-(isobutylamino)-1-methyl-2-oxo-ethyl]-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-4,5-dihydroxy-tetrahydropyran-3-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [(2S,3R,4S,5R)-2-[[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)-1-oxopropan-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]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-1-(2-methylpropylamino)-1-oxopropan-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-4,5-dihydroxyoxan-3-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,10R,13S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-(isobutylamino)-2-keto-1-methyl-ethyl]-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-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C46H67NO14 MolecularWeight: 858.02248

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2C(C(COC2OC3C(COC(C3OC(=O)C)OC4CC5C6CC=C7CC(CCC7(C6CCC5(C4(C(C)C(=O)NCC(C)C)O)C)C)O)O)O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3[C@H](CO[C@H]([C@@H]3OC(=O)C)O[C@H]4CC5C6CC=C7C[C@H](CC[C@@]7(C6CC[C@@]5([C@]4([C@H](C)C(=O)NCC(C)C)O)C)C)O)O)O)O

InChI

InChI=1S/C46H67NO14/c1-23(2)20-47-40(53)25(4)46(55)35(19-32-30-13-12-28-18-29(49)14-16-44(28,6)31(30)15-17-45(32,46)7)59-43-39(58-26(5)48)37(34(51)22-57-43)61-42-38(36(52)33(50)21-56-42)60-41(54)27-10-8-24(3)9-11-27/h8-12,23,25,29-39,42-43,49-52,55H,13-22H2,1-7H3,(H,47,53)/t25-,29+,30?,31?,32?,33-,34+,35+,36+,37+,38-,39-,42+,43+,44+,45+,46-/m1/s1