1-({2-[2-(2-azidoethoxy)ethoxy]ethyl}({3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthen]-5-yl}carbamothioyl)amino)-3,6,9,12-tetraoxapentadecan-15-oic acid

CAS: 2086689-06-5

Formula: C38H45N5O13S

SMILES: OC(=O)CCOCCOCCOCCOCCN(CCOCCOCCN=[N+]=[N-])C(=S)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

IUPAC: 1-({2-[2-(2-azidoethoxy)ethoxy]ethyl}({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl}carbamothioyl)amino)-3,6,9,12-tetraoxapentadecan-15-oic acid

InChI: InChI=1S/C38H45N5O13S/c39-42-40-8-12-50-16-17-51-13-9-43(10-14-52-18-20-54-22-21-53-19-15-49-11-7-35(46)47)37(57)41-26-1-4-30-29(23-26)36(48)56-38(30)31-5-2-27(44)24-33(31)55-34-25-28(45)3-6-32(34)38/h1-6,23-25,44-45H,7-22H2,(H,41,57)(H,46,47)

Composition: C (56.22%), H (5.59%), N (8.63%), O (25.62%), S (3.95%)

Molar Mass: 811.86

Atom Count: 102

Heavy Atom Count: 57