6B7

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

Created: 2016-03-01
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count5
Bond Count46
Aromatic Bond Count0
2D diagram of 6B7
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Chemical Component Summary

Name(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
FormulaC15 H23 N O6 S
Molecular Weight345.411
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O
SMILESOpenEye OEToolkits2.0.5CCCOC(=O)CSC1C(C(=NC1C(=O)O)C(C=O)C(C)O)C
Canonical SMILESCACTVS3.385 CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O)=O)[C@H](C=O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.5 CCCOC(=O)CS[C@@H]1[C@@H](C(=N[C@@H]1C(=O)O)[C@H](C=O)[C@@H](C)O)C
InChIInChI1.03 InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1
InChIKeyInChI1.03 ZOZKWSICEOZYLE-FDACTJFASA-N

Related Resource References

Resource NameReference
PubChem 137348444