(Q105338855)

English

(2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

1-{21-[2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

742.205026528 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₃H₃₄O₁₂

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canonical SMILES

O=C(OC(C)CC1=C(OC)C(=O)C2=C(O)C=C3OCOC4=CC(O)=C5C(=O)C(OC)=C(C=6C5=C4C3=C2C61)CC(OC(=O)C=7C=CC=CC7)C)C=8C=CC=CC8

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isomeric SMILES

COc1c(C[C@H](C)OC(=O)c2ccccc2)c2c3c(C[C@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43

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found in taxon

Cercospora setariae

1 reference

stated in

Screening of the genus Cercospora for secondary metabolites☆

Identifiers

InChI

InChI=1S/C43H34O12/c1-20(54-42(48)22-11-7-5-8-12-22)15-24-30-31-25(16-21(2)55-43(49)23-13-9-6-10-14-23)41(51-4)39(47)33-27(45)18-29-35(37(31)33)34-28(52-19-53-29)17-26(44)32(36(30)34)38(46)40(24)50-3/h5-14,17-18,20-21,44-45H,15-16,19H2,1-4H3/t20-,21-/m0/s1

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InChIKey

XPMWOYXFKIIBJE-SFTDATJTSA-N

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(Q105338855)

(2S)-1-{21-[(2S)-2-(benzoyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2,4(22),5,8,10,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

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