(Q104395563)

English

[(1R,3R,4R,5S,8R,9S,11S,13R,14S,16S,17R,18R)-4,13,18-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

tropane alkaloids

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atidane / atisine / hetisan type alkaloid

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mass

449.220223092 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₇H₃₁NO₅

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canonical SMILES

O=C(OC1CC23C4N5CC(C)(C1O)C3C5CC67C(O)C(=C)C(CC46)CC72O)C=8C=CC=CC8

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isomeric SMILES

C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@@]6(C)[C@@H](O)[C@H](OC(=O)c7ccccc7)C[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@@]7(O)C2

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found in taxon

Aconitum

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stated in

On the Alkaloids contained in Roots of Domestic Aconite Species collected at Sado-island (Niigata Pref.)

stated in

Structure elucidation of a new aconite alkaloid, 15-.ALPHA.-hydroxyneoline.

Aconitum grossedentatum

1 reference

stated in

Über die Bildung von Ketonen aus Aconitum-alkaloiden. XIV. Mitteilung über Aconitum-alkaloide

Identifiers

InChI

InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17-,18+,19+,20+,21+,22-,24+,25-,26+,27-/m0/s1

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InChIKey

FOIZZXKAYVIZQC-CLEVJFLBSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FOIZZXKAYVIZQC-CLEVJFLBSA-N

1 reference

(Q104395563)

[(1R,3R,4R,5S,8R,9S,11S,13R,14S,16S,17R,18R)-4,13,18-trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate

Statements

Identifiers

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