Stereochemistry | EPIMERIC |
Molecular Formula | C87H125N24O28S.Ga |
Molecular Weight | 2055.06 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 9 / 10 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[68Ga+3].NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)COCCOCCOCCNC(=S)NC2=CC=C(CC3CN(CC([O-])=O)CCN(CC([O-])=O)CCN3CC([O-])=O)C=C2)C(=O)NCCCC[C@@H]4NC(=O)[C@H](CC5=CC=C(O)C=C5)NC(=O)[C@@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC4=O)NC(=O)[C@@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O
InChI
InChIKey=REZUNGDMWFMGQF-NPCFHTFHSA-K
InChI=1S/C87H128N24O28S.Ga/c88-85(89)94-27-5-9-58-77(129)97-44-68(115)101-65(42-71(118)119)83(135)107-63(40-52-13-19-56(112)20-14-52)81(133)105-60(79(131)103-58)7-1-3-25-92-67(114)24-23-62(100-70(117)50-139-38-37-138-36-35-137-34-29-96-87(140)99-54-17-11-51(12-18-54)39-55-46-110(48-74(124)125)31-30-109(47-73(122)123)32-33-111(55)49-75(126)127)76(128)93-26-4-2-8-61-80(132)104-59(10-6-28-95-86(90)91)78(130)98-45-69(116)102-66(43-72(120)121)84(136)108-64(82(134)106-61)41-53-15-21-57(113)22-16-53;/h11-22,55,58-66,112-113H,1-10,23-50H2,(H,92,114)(H,93,128)(H,97,129)(H,98,130)(H,100,117)(H,101,115)(H,102,116)(H,103,131)(H,104,132)(H,105,133)(H,106,134)(H,107,135)(H,108,136)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H4,88,89,94)(H4,90,91,95)(H2,96,99,140);/q;+3/p-3/t55?,58-,59-,60-,61-,62-,63+,64-,65-,66+;/m0./s1/i;1-2
Molecular Formula | Ga |
Molecular Weight | 67.928 |
Charge | 3 |
Count |
MOL RATIO
1 MOL RATIO (average) |
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | C87H125N24O28S |
Molecular Weight | 1987.132 |
Charge | -3 |
Count |
MOL RATIO
1 MOL RATIO (average) |
Stereochemistry | EPIMERIC |
Additional Stereochemistry | No |
Defined Stereocenters | 9 / 10 |
E/Z Centers | 0 |
Optical Activity | UNSPECIFIED |