(Q104977382)

English

(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

group of stereoisomers with the chemical formula C₂₂H₃₃NO₄

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Statements

instance of

group of stereoisomers

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subclass of

napelline-type alkaloid

1 reference

inferred from

napelline-type alkaloid

mass

375.240958536 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₃₃NO₄

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canonical SMILES

[O-][N+]1(CC)CC2(C)CCC(O)C34C2CC(C31)C56CC(C(=C)C5O)C(O)CC64

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isomeric SMILES

C=C1[C@H]2C[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@]5(C)CC[C@H](O)[C@]4([C@@H]3C[C@@H]2O)[C@@H]1[N+]([O-])(CC)C5

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found in taxon

Aconitum flavum

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stated in

Continuing Investigation on the Constituents from Aconitum flavum

Identifiers

InChI

InChI=1S/C22H33NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20-,21+,22+,23?/m1/s1

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InChIKey

DEMQJEXKIJFBRD-DZFSSVRRSA-N

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1 reference

2 January 2023

inferred from InChIKey

(Q104977382)

(1R,2R,4S,5R,7R,8R,9R,10R,13S,16S,17R)-11-ethyl-13-methyl-6-methylidene-11-oxido-11-azoniahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

Statements

Identifiers

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