momo-2-[4-(2-(4-(methoxy)-1H-1,2,3-triazol-1-yl)ethyl)benzenesulfonamide]-7,12-bis-[3-(4-(methoxy)-1H-1,2,3-triazol-1-yl)propanoic acid]-cryptophane-a (Q27451013)

CID49866384 (English)

retrieved

19 October 2016

chemical formula

C₇₄H₇₄N₁₀O₁₈S

1 reference

CID49866384 (English)

retrieved

19 October 2016

canonical SMILES

COC1=C2C=C3CC4=CC(=C5C=C4CC6=CC(=C(C=C6CC3=C1)OCCOC7=C(C=C8CC9=CC(=C(C=C9CC1=CC(=C(C=C1CC8=C7)OCC1=CN(N=N1)CCC(=O)O)OCCO5)OCC1=CN(N=N1)CCC1=CC=C(C=C1)S(=O)(=O)N)OCCO2)OCC1=CN(N=N1)CCC(=O)O)OC)OC

1 reference

InChI=1S/C74H74N10O18S/c1-91-61-26-45-21-49-30-66-63(93-3)28-47(49)22-50-31-65-62(92-2)27-46(50)20-48(45)29-64(61)94-14-17-97-67-32-51-24-55-36-71(101-42-58-39-83(80-77-58)12-9-73(85)86)69(99-19-16-96-66)34-53(55)25-56-37-72(102-43-59-40-84(81-78-59)13-10-74(87)88)68(98-18-15-95-65)33-52(56)23-54(51)35-70(67)100-41-57-38-82(79-76-57)11-8-44-4-6-60(7-5-44)103(75,89)90/h4-7,26-40H,8-25,41-43H2,1-3H3,(H,85,86)(H,87,88)(H2,75,89,90)

CID49866384 (English)

retrieved

19 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

SAIYTGCUDKIERP-UHFFFAOYSA-N

1 reference

CID49866384 (English)

19 October 2016

1 reference

3,3'-{[14,21,28-Trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26 (English)

19 October 2016

2 references