(Q104972150)

English

(18'E)-27'-hydroxy-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

group of stereoisomers with the chemical formula C₂₉H₃₈O₉

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instance of

group of stereoisomers

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subclass of

trichothecane sesquiterpenoid

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inferred from

trichothecane sesquiterpenoid

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530.251582796 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₈O₉

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canonical SMILES

O=C1OCC23CCC(=CC3OC4C(O)C(OC(=O)C=CC=CC(OCCC(=C1)C)C(O)C)C2(C)C54OC5)C

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isomeric SMILES

CC1=CC(=O)OCC23CCC(C)=CC2OC2C(O)C(OC(=O)C=C/C=C/C(C(C)O)OCC1)C3(C)C21CO1

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3/b7-5+,8-6?,18-14?

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InChIKey

CXUYRNDRKDXIHC-RAULKIHFSA-N

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(Q104972150)

(18'E)-27'-hydroxy-17'-(1-hydroxyethyl)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',22'-dione

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Identifiers

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