Molecule ID: 70788972

IUPAC Name: (2Z)-1-[6-[2-[[2-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

Description: The molecule is a cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has a role as an epitope. It is a cyanine conjugate and a monocarboxylic acid amide. It derives from a digoxigenin and a Cy5 dye.

SMILES: CCN1c2ccc(S(=O)(=O)O)cc2C(C)(C)C1/C=C/C=C/C=C1\N(CCCCCC(O)=NCCN=C(O)CO[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)c2ccc(S(=O)(=O)O)cc2C1(C)C

SELFIES: [C][C][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][Ring1][#C][/C][=C][/C][=C][/C][=C][\N][Branch2][=Branch1][#Branch1][C][C][C][C][C][C][Branch1][C][O][=N][C][C][N][=C][Branch1][C][O][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O][C][Ring2][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][Ring2][Branch1][#Branch1][Branch1][C][C][C]

InChI: InChI=1S/C60H82N4O13S2/c1-8-63-48-22-19-41(78(70,71)72)33-46(48)56(2,3)50(63)15-11-9-12-16-51-57(4,5)47-34-42(79(73,74)75)20-23-49(47)64(51)30-14-10-13-17-53(66)61-28-29-62-54(67)37-76-40-24-26-58(6)39(32-40)18-21-44-45(58)35-52(65)59(7)43(25-27-60(44,59)69)38-31-55(68)77-36-38/h9,11-12,15-16,19-20,22-23,31,33-34,39-40,43-45,50,52,65,69H,8,10,13-14,17-18,21,24-30,32,35-37H2,1-7H3,(H,61,66)(H,62,67)(H,70,71,72)(H,73,74,75)/b12-9+,15-11+,51-16-/t39-,40+,43-,44-,45+,50?,52-,58+,59+,60+/m1/s1

Molecular Properties:
- Polar Surface Area: 266.0 Ų
- LogP: 7.0