(Q105292524)

English

[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

N-Deacetyllappaconitine

1 reference

based on heuristic

inferred from SMILES

11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl 2-aminobenzoate

1 reference

based on heuristic

inferred from SMILES

[(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

1 reference

based on heuristic

inferred from SMILES

mass

542.299201684 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

1 reference

based on heuristic

inferred from InChI

N-deacetyl-lappaconitine

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₀H₄₂N₂O₇

0 references

canonical SMILES

O=C(OC12CN(CC)C3C4CC1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5(O)C6OC)C=7C=CC=CC7N

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isomeric SMILES

CCN1C[C@@]2(OC(=O)c3ccccc3N)CC[C@@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@@]5(O)[C@H]6OC

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found in taxon

Aconitum orientale

1 reference

stated in

Alkaloids of Aconitum orientale

Identifiers

InChI

InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23-,24-,25+,27+,28+,29+,30+/m1/s1

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InChIKey

VSUODASNSRJNCP-FZXRIZQVSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VSUODASNSRJNCP-FZXRIZQVSA-N

(Q105292524)

[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13R,16R,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

Statements

Identifiers

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