[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-octadecoxy-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-octadecoxy-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(1R)-2-octadecoxy-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoate CAS Name: 4-[[(2R)-1-octadecoxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-octadecoxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoate Traditional Name: 4-keto-4-[[(1R)-2-keto-2-stearyloxy-1-(4-sulfoxybenzyl)ethyl]amino]butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C58H95NO9S MolecularWeight: 982.4412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)C(CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)CCC(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)CCC(=O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C58H95NO9S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40-66-56(62)53(41-45-26-29-47(30-27-45)68-69(63,64)65)59-54(60)34-35-55(61)67-48-36-38-57(5)46(42-48)28-31-49-51-33-32-50(44(4)25-23-24-43(2)3)58(51,6)39-37-52(49)57/h26-30,43-44,48-53H,7-25,31-42H2,1-6H3,(H,59,60)(H,63,64,65)/t44-,48+,49+,50-,51+,52+,53-,57+,58-/m1/s1