[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-hexadecoxy-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoate

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-hexadecoxy-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxidanylidene-butanoate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-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-hexadecoxy-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoate CAS Name: 4-[[(2R)-1-hexadecoxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-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)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[(2R)-1-hexadecoxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoate Traditional Name: 4-[[(1R)-2-cetyloxy-2-keto-1-(4-sulfoxybenzyl)ethyl]amino]-4-keto-butyric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C58H93NO9S MolecularWeight: 980.42532

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=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]5C(C)/C=C/[C@@H](CC)C(C)C)C)C

InChI

InChI=1S/C58H93NO9S/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-39-66-56(62)53(40-44-24-28-47(29-25-44)68-69(63,64)65)59-54(60)33-34-55(61)67-48-35-37-57(6)46(41-48)27-30-49-51-32-31-50(58(51,7)38-36-52(49)57)43(5)23-26-45(9-2)42(3)4/h23-29,42-43,45,48-53H,8-22,30-41H2,1-7H3,(H,59,60)(H,63,64,65)/b26-23+/t43?,45-,48+,49+,50-,51+,52+,53-,57+,58-/m1/s1