IUPAC Name
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[[(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]carbamoyl]benzoate
Synonyms
5-TAMRA-bicyclic(Ala-DThr-Cys-cis-4-hydroxy-Pro-Ala-2-mercapto-Trp-4-hydroxy-5-(5-TAMRA-amino-Leu)(S-3→6); Cyclo(-Ala-D-Thr-Cys-cis-Hyp-Ala-Trp-(4R)-4-hydroxy-4-Me-Orn(5-TAMRA)) (Sulfide bond between Cys and indol-2-yl); 2-[3,6-Bis(dimethylamino)-9-xantheniumyl]-5-({(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-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl}carbamoyl)benzoate
Appearance
Purple-red Lyophilized Powder
Solubility
Soluble in DMSO, Water
InChI
InChI=1S/C60H69N11O14S/c1-28-50(74)64-42-23-39-35-11-9-10-12-41(35)67-57(39)86-26-44(58(81)71-25-34(73)22-45(71)55(79)63-28)66-56(80)49(30(3)72)68-51(75)29(2)62-54(78)43(65-53(42)77)24-60(4,84)27-61-52(76)31-13-16-36(40(19-31)59(82)83)48-37-17-14-32(69(5)6)20-46(37)85-47-21-33(70(7)8)15-18-38(47)48/h9-21,28-30,34,42-45,49,67,72-73,84H,22-27H2,1-8H3,(H7-,61,62,63,64,65,66,68,74,75,76,77,78,79,80,82,83)/t28-,29-,30-,34-,42-,43-,44-,45-,49+,60+/m0/s1
InChI Key
GKDGVPZDPBBBGR-IZZNSDNCSA-N
Canonical SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)C6=CC(=C(C=C6)C7=C8C=CC(=[N+](C)C)C=C8OC9=C7C=CC(=C9)N(C)C)C(=O)[O-])O)C)C(C)O
