(Q105005724)

English

[(1R,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17S,18S)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

chemical compound

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subclass of

[(2R,3R,5S,6S,8R,13S,17R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

1 reference

based on heuristic

inferred from SMILES

(1S,5S,8R,10R,13S)-8-(acetyloxy)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

1 reference

1 reference

643.335646768 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₄₉NO₁₀

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canonical SMILES

O=C(OC1C2C3CC1(O)C(OC)CC2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6)C7=CC=C(OC)C=C7

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isomeric SMILES

CCN1C[C@@]2(COC)CC[C@H](OC)[C@@]34[C@@H]1[C@@H]([C@@H](OC)[C@@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@@H]2OC(=O)c1ccc(OC)cc1

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found in taxon

Aconitum carmichaelii

1 reference

stated in

Norditerpenoid alkaloids from the processed tubers of Aconitum carmichaeli

Identifiers

InChI

InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26-,27-,28+,29+,30+,32-,33+,34-,35-/m1/s1

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InChIKey

GAZDXIGXYWVWQX-SKOCTNARSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105005724)

[(1R,2R,3R,4S,5S,6S,8R,9S,10S,13R,16S,17S,18S)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

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