KLC

(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one

Created: 2022-05-30
Last modified:  2022-12-14

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count7
Bond Count76
Aromatic Bond Count0
2D diagram of KLC
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Chemical Component Summary

Name(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one
Systematic Name (OpenEye OEToolkits)(3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one
FormulaC24 H44 O8
Molecular Weight460.601
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)[CH](O)CCC[CH](OC)[CH](O)C(=O)O1)OC
SMILESOpenEye OEToolkits2.0.7CCC(CO)C=C(C)C1CC(CC(C(C(CCCC(C(C(=O)O1)O)OC)O)(C)C)O)OC
Canonical SMILESCACTVS3.385 CC[C@@H](CO)\C=C(C)/[C@@H]1C[C@H](C[C@H](O)C(C)(C)[C@@H](O)CCC[C@@H](OC)[C@H](O)C(=O)O1)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H](CO)/C=C(/C)\[C@@H]1C[C@H](C[C@@H](C([C@H](CCC[C@H]([C@@H](C(=O)O1)O)OC)O)(C)C)O)OC
InChIInChI1.06 InChI=1S/C24H44O8/c1-7-16(14-25)11-15(2)19-12-17(30-5)13-21(27)24(3,4)20(26)10-8-9-18(31-6)22(28)23(29)32-19/h11,16-22,25-28H,7-10,12-14H2,1-6H3/b15-11-/t16-,17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyInChI1.06 QYFLRYFPHHCRNA-WFGCVQBFSA-N

Related Resource References

Resource NameReference
PubChem 45140070