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2-[2-[2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethanoyl-[2,4,6-tris(iodanyl)-3,5-bis[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]carbamoyl]phenyl]amino]ethanoic acid

2-[2-[2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethanoyl-[2,4,6-tris(iodanyl)-3,5-bis[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]carbamoyl]phenyl]amino]ethanoic acid

Systemtic Name:2-[2-[2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-2-oxidanylidene-ethoxy]ethanoyl-[2,4,6-tris(iodanyl)-3,5-bis[methyl-[2,3,4,5,6-pentakis(oxidanyl)hexyl]carbamoyl]phenyl]amino]ethanoic acid
Openeye Name:2-[N-[2-[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-2-oxo-ethoxy]acetyl]-2,4,6-triiodo-3,5-bis[methyl(2,3,4,5,6-pentahydroxyhexyl)carbamoyl]anilino]acetic acid
CAS Name:2-[N-[2-[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1-piperazinyl]-2-oxoethoxy]-1-oxoethyl]-2,4,6-triiodo-3,5-bis[[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-oxomethyl]anilino]acetic acid
IUPAC Name:2-[N-[2-[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-2-oxoethoxy]acetyl]-2,4,6-triiodo-3,5-bis[methyl(2,3,4,5,6-pentahydroxyhexyl)carbamoyl]anilino]acetic acid
Traditional Name:2-[N-[2-[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazino]-2-keto-ethoxy]acetyl]-2,4,6-triiodo-3,5-bis[methyl(2,3,4,5,6-pentahydroxyhexyl)carbamoyl]anilino]acetic acid
Formula: C40H47F17I3N5O19S
MolecularWeight: 1637.574544
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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(C(C(C(CO)O)O)O)O)C(=O)C1=C(C(=C(C(=C1I)N(CC(=O)O)C(=O)COCC(=O)N2CCN(CC2)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(=O)N(C)CC(C(C(C(CO)O)O)O)O)I


Isomeric SMILES

CN(CC(C(C(C(CO)O)O)O)O)C(=O)C1=C(C(=C(C(=C1I)N(CC(=O)O)C(=O)COCC(=O)N2CCN(CC2)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(=O)N(C)CC(C(C(C(CO)O)O)O)O)I


InChI

InChI=1S/C40H47F17I3N5O19S/c1-61(7-14(68)27(76)29(78)16(70)10-66)31(80)21-23(58)22(32(81)62(2)8-15(69)28(77)30(79)17(71)11-67)25(60)26(24(21)59)65(9-20(74)75)19(73)13-84-12-18(72)63-3-5-64(6-4-63)85(82,83)40(56,57)38(51,52)36(47,48)34(43,44)33(41,42)35(45,46)37(49,50)39(53,54)55/h14-17,27-30,66-71,76-79H,3-13H2,1-2H3,(H,74,75)


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