(Q105139916)

English

(2S,3'R,8'R,12'E,17'R,18'E,20'Z,24'R,25'S)-17'-[(1R)-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 C₂₉H₃₈O₈

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Statements

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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514.256668176 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₉H₃₈O₈

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canonical SMILES

O=C1OCC23CCC(=CC3OC4CC(OC(=O)C=CC=CC(OCCC(=C1)C)C(O)C)C2(C)C54OC5)C

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isomeric SMILES

CC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1

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Identifiers

InChI

InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24?,27-,28-,29+/m1/s1

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InChIKey

KEEQQEKLEZRLDS-LKYDKJGCSA-N

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PubChem CID

163186739

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

KEEQQEKLEZRLDS-LKYDKJGCSA-N

(Q105139916)

(2S,3'R,8'R,12'E,17'R,18'E,20'Z,24'R,25'S)-17'-[(1R)-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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