VAK

methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Created: 2009-07-31
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count53
Aromatic Bond Count12
2D diagram of VAK
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Chemical Component Summary

Namemethyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
SynonymsAklavinone
Systematic Name (OpenEye OEToolkits)methyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
FormulaC22 H20 O8
Molecular Weight412.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(OC)C4c2c(c(O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O)CC
SMILESCACTVS3.352CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[CH]1C(=O)OC
SMILESOpenEye OEToolkits1.7.0CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)O)O
Canonical SMILESCACTVS3.352 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
Canonical SMILESOpenEye OEToolkits1.7.0 CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O
InChIInChI1.03 InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1
InChIKeyInChI1.03 RACGRCLGVYXIAO-YOKWENHESA-N

Related Resource References

Resource NameReference
PubChem 159776
ChEBI CHEBI:31181