Molecule ID: 44140626

IUPAC Name: 9-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]-N-[2-[[(2R)-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-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-34-yl]-2-hydroxyacetyl]amino]ethyl]-8-oxononanamide

Description: The molecule is a BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and a phallacidin.

SMILES: CC(C)[C@@H]1N=C(O)[C@H](C[C@@](C)(O)CO)N=C(O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](N=C(O)[C@@H]([C@@H](O)C(O)=NCCN=C(O)CCCCCCC(=O)C[O+]=C3C=CC(=c4ccc5n4[B-](F)(F)n4c(ccc4-c4cccs4)C=5)C=C3)N=C1O)C(=O)N1C[C@@H](O)C[C@H]1C(O)=N[C@@H](C)C(O)=N2

SELFIES: [C][C][Branch1][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][O][C][C@@][Branch1][C][C][Branch1][C][O][C][O][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][#Branch1][=Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][=Branch1][#Branch2][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][C][O+1][=C][C][=C][C][=Branch2][Ring2][C][=C][C][=C][C][N][Ring1][Branch1][B-1][Branch1][C][F][Branch1][C][F][N][C][=Branch1][=N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][=Branch2][N][=C][Ring2][=Branch1][#C][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][#Branch1][C]

InChI: InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1

Molecular Properties:
- Polar Surface Area: 438.0 Ų
- LogP: nan