[(2S,3S,4R,5R,6S)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

Systemtic Name: [(2S,3S,4R,5R,6S)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate Openeye Name: [(2S,3S,4R,5R,6S)-4,5-dibenzyloxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3S,4R,5R,6S)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5R,6S)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3S,4R,5R,6S)-4,5-dibenzoxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-tetrahydropyran-3-yl] ester Formula: C54H74O6 MolecularWeight: 819.16176

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4CCC5C(C)CCCC(C)C)C)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)C8=CC=CC=C8

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5[C@H](C)CCCC(C)C)C)C)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)C8=CC=CC=C8

InChI

InChI=1S/C54H74O6/c1-36(2)17-16-18-37(3)45-27-28-46-44-26-25-42-33-43(29-31-53(42,5)47(44)30-32-54(45,46)6)59-52-50(57-35-40-21-12-8-13-22-40)49(56-34-39-19-10-7-11-20-39)48(38(4)58-52)60-51(55)41-23-14-9-15-24-41/h7-15,19-24,36-38,42-50,52H,16-18,25-35H2,1-6H3/t37-,38+,42+,43+,44+,45-,46+,47+,48+,49-,50-,52-,53+,54-/m1/s1