Y3Z

(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

Created: 2023-01-03
Last modified:  2023-04-12

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count64
Aromatic Bond Count24
2D diagram of Y3Z
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Chemical Component Summary

Name(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
Systematic Name (OpenEye OEToolkits)6-[2-[4-[3,4-bis(oxidanyl)phenyl]sulfonylphenyl]ethyl]-5,5-bis(oxidanylidene)benzo[c][1,2]benzothiazine-2,3,8,9-tetrol
FormulaC26 H21 N O10 S2
Molecular Weight571.576
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
SMILESCACTVS3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
Canonical SMILESCACTVS3.385 Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
InChIInChI1.06 InChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2
InChIKeyInChI1.06 FDEWFIPCMCTXMT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 167713137