(Q105220664)

English

5-[4-({5-[1-(acetyloxy)ethyl]-5-hydroxy-4-methoxy-6-methyloxan-2-yl}oxy)-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

group of stereoisomers with the chemical formula C₃₁H₄₀N₂O₁₇S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

744.20476882 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₀N₂O₁₇S

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canonical SMILES

O=C(O)C=1C(=O)C(O)(CC(=O)C1N)C2OC(COC(=O)C)C(OC(=O)C(N=C=S)=CC)C(OC3OC(C)C(O)(C(OC(=O)C)C)C(OC)C3)C2O

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isomeric SMILES

C/C=C(\N=C=S)C(=O)OC1C(COC(C)=O)OC(C2(O)CC(=O)C(N)=C(C(=O)O)C2=O)C(O)C1OC1CC(OC)C(O)(C(C)OC(C)=O)C(C)O1

1 reference

1 reference

O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus

Identifiers

InChI

InChI=1S/C31H40N2O17S/c1-7-16(33-11-51)29(41)50-24-18(10-45-14(4)34)48-27(30(42)9-17(36)22(32)21(26(30)38)28(39)40)23(37)25(24)49-20-8-19(44-6)31(43,13(3)47-20)12(2)46-15(5)35/h7,12-13,18-20,23-25,27,37,42-43H,8-10,32H2,1-6H3,(H,39,40)/b16-7-

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InChIKey

QGUOEWOTWMAHCV-APSNUPSMSA-N

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(Q105220664)

5-[4-({5-[1-(acetyloxy)ethyl]-5-hydroxy-4-methoxy-6-methyloxan-2-yl}oxy)-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

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