(Q105019470)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

618.376783308 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₅H₅₄O₉

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canonical SMILES

O=C(OC(CC(=O)OC)C1(C)C(C(=C)C)CC(OC(=O)C)C2(C3=CCC(C4COC(C(O)C4)C(O)(C)C)C3(C)CCC21)C)C

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isomeric SMILES

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

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found in taxon

Trichilia elegans

1 reference

stated in

Seco-protolimonoids from Trichilia elegans ssp. elegans

Identifiers

InChI

InChI=1S/C35H54O9/c1-19(2)24-16-28(43-20(3)36)35(9)26-12-11-23(22-15-25(38)31(42-18-22)32(5,6)40)33(26,7)14-13-27(35)34(24,8)29(44-21(4)37)17-30(39)41-10/h12,22-25,27-29,31,38,40H,1,11,13-18H2,2-10H3/t22-,23+,24+,25-,27-,28-,29+,31+,33+,34+,35+/m1/s1

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InChIKey

GTTYAWQXJCCLMS-SMYCZFAKSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GTTYAWQXJCCLMS-SMYCZFAKSA-N

(Q105019470)

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

Statements

Identifiers

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