Molecule ID: 44140594

IUPAC Name: (3E)-6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-[[(2R)-2-hydroxy-3-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]carbamothioylimino]cyclohexa-1,4-diene-1-carboxylic acid

Description: The molecule is a tetramethylrhodium dye conjugated to the bicyclic peptide phalloidin via a thiourea linkage. It has a role as a fluorochrome. It derives from a phalloidin and a tetramethylrhodamine.

SMILES: C[C@@H]1N=C(O)[C@H](C[C@@](C)(O)CN=C(S)/N=C2\C=CC(=C3c4ccc(N(C)C)cc4Oc4cc(N(C)C)ccc43)C(C(=O)O)=C2)N=C(O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](N=C(O)[C@@H]([C@H](C)O)N=C1O)C(=O)N1C[C@@H](O)C[C@H]1C(O)=N[C@@H](C)C(O)=N2

SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch2][=Branch1][=Branch1][C][C@@][Branch1][C][C][Branch1][C][O][C][N][=C][Branch1][C][S][/N][=C][\C][=C][C][=Branch2][Ring2][Ring2][=C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][=N][N][=C][Branch1][C][O][C@@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][S][C][C@H1][Branch2][Ring1][Ring2][N][=C][Branch1][C][O][C@@H1][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][=C][Ring2][=Branch1][Branch1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][Ring2][Ring2][Branch2]

InChI: InChI=1S/C60H70N12O13S2/c1-28-50(75)65-42-23-39-35-11-9-10-12-41(35)68-56(39)87-26-44(57(81)72-25-34(74)22-45(72)54(79)63-28)67-55(80)49(30(3)73)69-51(76)29(2)62-53(78)43(66-52(42)77)24-60(4,84)27-61-59(86)64-31-13-16-36(40(19-31)58(82)83)48-37-17-14-32(70(5)6)20-46(37)85-47-21-33(71(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,68,73-74,84H,22-27H2,1-8H3,(H,61,86)(H,62,78)(H,63,79)(H,65,75)(H,66,77)(H,67,80)(H,69,76)(H,82,83)/b64-31+/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1

Molecular Properties:
- Polar Surface Area: 406.0 Ų
- LogP: 2.3