(Q105239650)

English

[(1R,3R,4S,5S,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate

chemical compound

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Statements

instance of

group of stereoisomers

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subclass of

(3R,4S,5S,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,10,19-tris(acetyloxy)-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁷,¹⁶.0⁹,¹⁴.0¹⁴,¹⁸]nonadecan-3-yl (2R)-2-methylbutanoate

1 reference

based on heuristic

inferred from SMILES

mass

571.278131892 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₁NO₉

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canonical SMILES

O=C(OC1C2C(=C)CC34CC5N6CC7(C)C(OC(=O)C)C(OC(=O)C(C)CC)CC(C6C3(O)C2OC(=O)C)(C14)C57)C

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isomeric SMILES

C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CN4[C@H]4[C@@]5(C[C@@H](OC(=O)[C@H](C)CC)[C@H]6OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@H]1[C@@H](OC(C)=O)[C@]43O

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found in taxon

Delphinium glandulosum

1 reference

stated in

Five diterpenoid alkaloids from Consolida glandulosa

Identifiers

InChI

InChI=1S/C31H41NO9/c1-8-13(2)26(36)41-19-11-30-22-18-10-29-9-14(3)20(21(23(29)30)38-15(4)33)25(40-17(6)35)31(29,37)27(30)32(18)12-28(22,7)24(19)39-16(5)34/h13,18-25,27,37H,3,8-12H2,1-2,4-7H3/t13-,18+,19-,20-,21-,22-,23-,24-,25-,27+,28-,29-,30-,31+/m1/s1

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InChIKey

RKYOEZWPNIZUAN-XDJGAADHSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RKYOEZWPNIZUAN-XDJGAADHSA-N

(Q105239650)

[(1R,3R,4S,5S,8S,9R,10R,11R,14R,16S,17S,18S,19S)-4,10,19-triacetyloxy-9-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] (2R)-2-methylbutanoate

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Identifiers

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