(Q82931295)

English

[(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

group of stereoisomers with the chemical formula C₂₂H₃₄O₆

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Statements

instance of

group of stereoisomers

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subclass of

grayanotoxane diterpenoid

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inferred from

grayanotoxane diterpenoid

mass

394.23553880799994 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₂H₃₄O₆

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canonical SMILES

O=C(OC1C2CCC3C(=C)C4CC(O)C(C)(C)C4(O)C(O)CC31CC2(O)C)C

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isomeric SMILES

C=C1[C@@H]2CCC3[C@H](OC(C)=O)C2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O

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Identifiers

InChI

InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14?,15-,16-,17+,18-,20+,21?,22-/m0/s1

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InChIKey

RVBLUTOAMOFHON-DSALRGQMSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

RVBLUTOAMOFHON-DSALRGQMSA-N

1 reference

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DSSTOX compound identifier

DTXCID701380715

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(Q82931295)

[(3R,4R,6S,8S,10S,14R,16S)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate

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Identifiers

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