1-[[(3S,10R,13R,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]oxy]ethyl 6-[2,4,6-tris(iodanyl)phenoxy]hexanoate

Systemtic Name: 1-[[(3S,10R,13R,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]oxy]ethyl 6-[2,4,6-tris(iodanyl)phenoxy]hexanoate Openeye Name: 1-[[(3S,10R,13R,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]oxy]ethyl 6-(2,4,6-triiodophenoxy)hexanoate CAS Name: 6-(2,4,6-triiodophenoxy)hexanoic acid 1-[[(3S,10R,13R,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]oxy]ethyl ester IUPAC Name: 1-[[(3S,10R,13R,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]oxy]ethyl 6-(2,4,6-triiodophenoxy)hexanoate Traditional Name: 6-(2,4,6-triiodophenoxy)hexanoic acid 1-[[(3S,10R,13R,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]oxy]ethyl ester Formula: C41H61I3O4 MolecularWeight: 998.63405

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(C)OC(=O)CCCCCOC5=C(C=C(C=C5I)I)I)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(C)OC(=O)CCCCCOC5=C(C=C(C=C5I)I)I)C)C

InChI

InChI=1S/C41H61I3O4/c1-26(2)11-10-12-27(3)33-16-17-34-32-15-14-29-23-31(18-20-40(29,5)35(32)19-21-41(33,34)6)47-28(4)48-38(45)13-8-7-9-22-46-39-36(43)24-30(42)25-37(39)44/h14,24-28,31-35H,7-13,15-23H2,1-6H3/t27-,28?,31+,32?,33-,34?,35?,40+,41-/m1/s1