[(2S,3R)-2-[(2R,3S,4R,5R)-3-acetyloxy-2-[[(8R,9S,13S,14S,16S,17S)-13-methyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxyoxolan-3-yl] 4-methoxybenzoate

Systemtic Name: [(2S,3R)-2-[(2R,3S,4R,5R)-3-acetyloxy-2-[[(8R,9S,13S,14S,16S,17S)-13-methyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-oxidanyl-oxan-4-yl]oxyoxolan-3-yl] 4-methoxybenzoate Openeye Name: [(2S,3R)-2-[(2R,3S,4R,5R)-3-acetoxy-2-[[(8R,9S,13S,14S,16S,17S)-17-[(1S)-1,5-dimethyl-2-oxo-hexyl]-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxytetrahydrofuran-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S,3R)-2-[[(2R,3S,4R,5R)-3-acetyloxy-2-[[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-4-oxanyl]oxy]-3-oxolanyl] ester IUPAC Name: [(2S,3R)-2-[(2R,3S,4R,5R)-3-acetyloxy-2-[[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxyoxolan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R)-2-[(2R,3S,4R,5R)-3-acetoxy-2-[[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-keto-1,5-dimethyl-hexyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxytetrahydrofuran-3-yl] ester Formula: C45H60O13 MolecularWeight: 808.9501

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)OC5C(C(C(CO5)O)OC6C(CCO6)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O

Isomeric SMILES

C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@H]6[C@@H](CCO6)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)O

InChI

InChI=1S/C45H60O13/c1-24(2)7-16-35(48)25(3)45(51)38(22-34-33-14-10-28-21-29(47)11-15-31(28)32(33)17-19-44(34,45)5)57-43-40(55-26(4)46)39(36(49)23-54-43)58-42-37(18-20-53-42)56-41(50)27-8-12-30(52-6)13-9-27/h8-9,11-13,15,21,24-25,32-34,36-40,42-43,47,49,51H,7,10,14,16-20,22-23H2,1-6H3/t25-,32-,33-,34+,36-,37-,38+,39-,40+,42+,43-,44+,45-/m1/s1