HWR

(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-2-[[(2R,4R)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol

Created: 2021-02-20
Last modified:  2023-02-15

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count12
Bond Count79
Aromatic Bond Count12
2D diagram of HWR
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Chemical Component Summary

Name(2S,3R,4R,5R,6R)-2-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-2-[[(2R,4R)-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-2-[[(2~{R},4~{R})-2-(4-hydroxyphenyl)-4,5-bis(oxidanyl)-3,4-dihydro-2~{H}-chromen-7-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol
FormulaC27 H34 O14
Molecular Weight582.55
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2Oc3cc(O)c4[CH](O)C[CH](Oc4c3)c5ccc(O)cc5)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits2.0.7CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c4c(c3)OC(CC4O)c5ccc(cc5)O)O)CO)O)O)O)O)O
Canonical SMILESCACTVS3.385 C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]2Oc3cc(O)c4[C@H](O)C[C@@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@@H](O[C@H]2Oc3cc(c4c(c3)O[C@H](C[C@H]4O)c5ccc(cc5)O)O)CO)O)O)O)O)O
InChIInChI1.03 InChI=1S/C27H34O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,15-16,18,20-36H,8-9H2,1H3/t10-,15-,16-,18+,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKeyInChI1.03 AFQQXXZQSJSQTD-REMLSPIZSA-N

Related Resource References

Resource NameReference
PubChem 166607336