[(2S)-3-[2-[[(3S,10R,13R)-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-oxidanyl-phosphoryl]oxyethoxy]-2-[5-[2,4,6-tris(iodanyl)phenoxy]pentanoyloxy]propyl] 5-[2,4,6-tris(iodanyl)phenoxy]pentanoate

Systemtic Name: [(2S)-3-[2-[[(3S,10R,13R)-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-oxidanyl-phosphoryl]oxyethoxy]-2-[5-[2,4,6-tris(iodanyl)phenoxy]pentanoyloxy]propyl] 5-[2,4,6-tris(iodanyl)phenoxy]pentanoate Openeye Name: [(2S)-3-[2-[[(3S,10R,13R)-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-hydroxy-phosphoryl]oxyethoxy]-2-[5-(2,4,6-triiodophenoxy)pentanoyloxy]propyl] 5-(2,4,6-triiodophenoxy)pentanoate CAS Name: 5-(2,4,6-triiodophenoxy)pentanoic acid [(2S)-3-[2-[[(3S,10R,13R)-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-hydroxyphosphoryl]oxyethoxy]-2-[1-oxo-5-(2,4,6-triiodophenoxy)pentoxy]propyl] ester IUPAC Name: [(2S)-3-[2-[[(3S,10R,13R)-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-hydroxyphosphoryl]oxyethoxy]-2-[5-(2,4,6-triiodophenoxy)pentanoyloxy]propyl] 5-(2,4,6-triiodophenoxy)pentanoate Traditional Name: 5-(2,4,6-triiodophenoxy)valeric acid [(2S)-3-[2-[[(3S,10R,13R)-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-hydroxy-phosphoryl]oxyethoxy]-2-[5-(2,4,6-triiodophenoxy)pentanoyloxy]propyl] ester Formula: C54H75I6O11P MolecularWeight: 1692.567281

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(O)OCCOCC(COC(=O)CCCCOC5=C(C=C(C=C5I)I)I)OC(=O)CCCCOC6=C(C=C(C=C6I)I)I)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(O)OCCOC[C@@H](COC(=O)CCCCOC5=C(C=C(C=C5I)I)I)OC(=O)CCCCOC6=C(C=C(C=C6I)I)I)C)C

InChI

InChI=1S/C54H75I6O11P/c1-34(2)11-10-12-35(3)42-17-18-43-41-16-15-36-27-39(19-21-53(36,4)44(41)20-22-54(42,43)5)71-72(63,64)69-26-25-65-32-40(70-50(62)14-7-9-24-67-52-47(59)30-38(56)31-48(52)60)33-68-49(61)13-6-8-23-66-51-45(57)28-37(55)29-46(51)58/h15,28-31,34-35,39-44H,6-14,16-27,32-33H2,1-5H3,(H,63,64)/t35-,39+,40+,41?,42?,43?,44?,53+,54-/m1/s1