3,6-diamino-9-{2-carboxy-4-[(5-{[(cyclooct-4-en-1-yloxy)carbonyl]amino}pentyl)carbamoyl]phenyl}-4,5-disulfo-10??-xanthen-10-ylium

Formula: C35H39N4O12S2

SMILES: NC1=CC=C2C([O+]=C3C(C=CC(N)=C3S(O)(=O)=O)=C2C2=CC=C(C=C2C(O)=O)C(=O)NCCCCCNC(=O)OC2CCCC=CCC2)=C1S(O)(=O)=O

IUPAC: 3,6-diamino-9-{2-carboxy-4-[(5-{[(cyclooct-4-en-1-yloxy)carbonyl]amino}pentyl)carbamoyl]phenyl}-4,5-disulfo-10??-xanthen-10-ylium

InChI: InChI=1/C35H38N4O12S2/c36-26-15-13-23-28(24-14-16-27(37)32(53(47,48)49)30(24)51-29(23)31(26)52(44,45)46)22-12-11-20(19-25(22)34(41)42)33(40)38-17-7-4-8-18-39-35(43)50-21-9-5-2-1-3-6-10-21/h1-2,11-16,19,21H,3-10,17-18,36-37H2,(H4-,38,39,40,41,42,43,44,45,4

Composition: C (54.47%), H (5.09%), N (7.26%), O (24.87%), S (8.31%)

Molar Mass: 771.83

Atom Count: 92

Heavy Atom Count: 53