ZBX

methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate

Created: 2012-12-17
Last modified:  2022-08-24

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count3
Bond Count56
Aromatic Bond Count12
2D diagram of ZBX
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Chemical Component Summary

Namemethyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
Systematic Name (OpenEye OEToolkits)methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
FormulaC23 H22 O8
Molecular Weight426.416
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)C1C(=O)OC)O)O
Canonical SMILESCACTVS3.385 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)[C@H]1C(=O)OC)O)O
InChIInChI1.03 InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
InChIKeyInChI1.03 NTDFHDOMIWPJES-PUMRXTBWSA-N

Related Resource References

Resource NameReference
PubChem 164885986