(Q105284458)

English

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3R,5R,6S)-5-acetyloxy-6-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

Methyl 3-[3-[5-acetyloxy-6-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate

1 reference

based on heuristic

inferred from SMILES

mass

592.361133244 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₅₂O₉

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canonical SMILES

O=C(OC1CC(COC1(O)C(O)(C)C)C2CC=C3C2(C)CCC4C3(C)C(O)CC(C(=C)C)C4(C)C(O)CC(=O)OC)C

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isomeric SMILES

C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C3=CC[C@@H]([C@@H]4CO[C@](O)(C(C)(C)O)[C@H](OC(C)=O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@@H](O)CC(=O)OC

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found in taxon

Trichilia emetica

1 reference

stated in

Limonoids showing selective toxicity to DNA repair-deficient yeast and other constituents of Trichilia emetica.

Identifiers

InChI

InChI=1S/C33H52O9/c1-18(2)22-15-25(35)32(8)23-11-10-21(20-14-27(42-19(3)34)33(39,41-17-20)29(4,5)38)30(23,6)13-12-24(32)31(22,7)26(36)16-28(37)40-9/h11,20-22,24-27,35-36,38-39H,1,10,12-17H2,2-9H3/t20-,21-,22-,24+,25+,26-,27+,30-,31-,32-,33-/m0/s1

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InChIKey

VDZOAKVFCQHFIH-KWDCWGFJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VDZOAKVFCQHFIH-KWDCWGFJSA-N

(Q105284458)

methyl (3S)-3-[(3S,3aS,5aR,6S,7S,9R,9aR)-3-[(3R,5R,6S)-5-acetyloxy-6-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate

Statements

Identifiers

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