I9F

dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate

Created: 2022-01-24
Last modified:  2022-03-16

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count69
Aromatic Bond Count12
2D diagram of I9F
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Chemical Component Summary

Namedimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
Systematic Name (OpenEye OEToolkits)dimethyl (2~{R})-2-oxidanyl-2-[2-[4-[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]butanedioate
FormulaC26 H26 N2 O11 S
Molecular Weight574.556
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC
SMILESCACTVS3.385COC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
SMILESOpenEye OEToolkits2.0.7COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
Canonical SMILESCACTVS3.385 COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
InChIInChI1.03 InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1
InChIKeyInChI1.03 RCVSIAGVCLZIRH-AREMUKBSSA-N

Related Resource References

Resource NameReference
PubChem 162678539