T8G

(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Created: 2015-09-30
Last modified:  2016-10-12

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count5
Bond Count54
Aromatic Bond Count0
2D diagram of T8G
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Chemical Component Summary

Name(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{R})-4-(2-cyclohexyloxy-2-oxidanylidene-ethyl)sulfanyl-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
FormulaC18 H27 N O6 S
Molecular Weight385.475
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](SCC(=O)OC2CCCCC2)[CH]1C)C(O)=O
SMILESOpenEye OEToolkits2.0.5CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SCC(=O)OC2CCCCC2
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](SCC(=O)OC2CCCCC2)[C@@H]1C)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.5 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SCC(=O)OC2CCCCC2
InChIInChI1.03 InChI=1S/C18H27NO6S/c1-10-15(13(8-20)11(2)21)19-16(18(23)24)17(10)26-9-14(22)25-12-6-4-3-5-7-12/h8,10-13,15,17,21H,3-7,9H2,1-2H3,(H,23,24)/t10-,11-,13-,15-,17-/m1/s1
InChIKeyInChI1.03 QMGXAXLXTHMRPO-IUSQFIQGSA-N

Related Resource References

Resource NameReference
PubChem 137350038