(Q104932738)

English

methyl (2R)-2-[(1S,2R,5S,6S,10R,11S,12S,13R,15R,17S,18R)-17-acetyloxy-6-(furan-3-yl)-10,11,12-trihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

chemical compound

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instance of

type of chemical entity

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subclass of

methyl (2R)-2-[(1S,5S,6S,10R,11S,12S,15R,17S,18R)-17-acetyloxy-6-(furan-3-yl)-10,11,12-trihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

1 reference

based on heuristic

inferred from SMILES

Methyl 2-[17-acetyloxy-6-(furan-3-yl)-10,11,12-trihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

1 reference

based on heuristic

inferred from SMILES

mass

576.220676592 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₃₆O₁₂

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canonical SMILES

O=C(OC12CC3(C(=O)C2C(O)C4(O)C(CCC5(C)C(OC(=O)CC45O)C6=COC=C6)C1(C)C3C(O)C(=O)OC)C)C

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isomeric SMILES

COC(=O)[C@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@]4(O)[C@@]3(O)[C@@H](O)[C@H]3C(=O)[C@]1(C)C[C@]32OC(C)=O

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found in taxon

Khaya senegalensis

1 reference

stated in

Limonoids from leaves of Khaya senegalensis

Identifiers

InChI

InChI=1S/C29H36O12/c1-13(30)41-27-12-24(2)19(18(32)23(35)38-5)26(27,4)15-6-8-25(3)22(14-7-9-39-11-14)40-16(31)10-28(25,36)29(15,37)21(34)17(27)20(24)33/h7,9,11,15,17-19,21-22,32,34,36-37H,6,8,10,12H2,1-5H3/t15-,17-,18-,19+,21+,22+,24-,25+,26-,27+,28-,29+/m1/s1

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InChIKey

BEEHSERCPMYOCS-NYJVQORESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BEEHSERCPMYOCS-NYJVQORESA-N

(Q104932738)

methyl (2R)-2-[(1S,2R,5S,6S,10R,11S,12S,13R,15R,17S,18R)-17-acetyloxy-6-(furan-3-yl)-10,11,12-trihydroxy-1,5,15-trimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate

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