(Q105347824)

English

[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-11,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadec-6-en-2-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

atidane / atisine / hetisan type alkaloid

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mass

371.209658408 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₉NO₄

0 references

canonical SMILES

O=C(OC1CCC2(C=NC3C4CC2C13C5C(O)C6C(=C)C(O)C45CC6)C)C

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isomeric SMILES

C=C1[C@H]2CC[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@]5(C)C=N[C@H]1[C@]4([C@@H](OC(C)=O)CC5)[C@@H]3[C@H]2O

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found in taxon

Aconitum kirinense

1 reference

stated in

Diterpene alkaloids from Aconitum kirinense

Identifiers

InChI

InChI=1S/C22H29NO4/c1-10-12-4-7-21(19(10)26)13-8-14-20(3)6-5-15(27-11(2)24)22(14,17(21)16(12)25)18(13)23-9-20/h9,12-19,25-26H,1,4-8H2,2-3H3/t12-,13+,14-,15+,16+,17-,18-,19-,20+,21+,22-/m1/s1

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InChIKey

YFVHJZDSOYGKPW-ORHDGNPGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YFVHJZDSOYGKPW-ORHDGNPGSA-N

(Q105347824)

[(1R,2S,5R,8R,9R,10S,11R,13R,14S,15R,16R)-11,14-dihydroxy-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadec-6-en-2-yl] acetate

Statements

Identifiers

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