(Q105379306)

English

methyl 2-[(1S,2R,4S,5S,6S,10R,11S,12R,13S,14R,15R,17S,18S)-4,12,14-triacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

chemical compound

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type of chemical entity

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1 reference

Methyl 2-[4,12,14-triacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

1 reference

based on heuristic

inferred from SMILES

mass

646.262541404 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl 2-[(1R,2R,4R,5R,6R,10S,11S,12R,13S,14R,15S,17R,18R)-4,12,14-triacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₂O₁₃

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canonical SMILES

O=C(OC1CC2C(O)(C(OC(=O)C)C3C(OC(=O)C)C4(C)CC3(O)C2(C)C4CC(=O)OC)C5CC(=O)OC(C6=COC=C6)C15C)C

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isomeric SMILES

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

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found in taxon

Xylocarpus granatum

1 reference

stated in

Xylocarpins A-I, limonoids from the Chinese mangrove plant Xylocarpus granatum.

Identifiers

InChI

InChI=1S/C33H42O13/c1-15(34)43-22-10-21-31(6)19(11-23(37)41-7)29(4)14-32(31,39)25(27(29)44-16(2)35)28(45-17(3)36)33(21,40)20-12-24(38)46-26(30(20,22)5)18-8-9-42-13-18/h8-9,13,19-22,25-28,39-40H,10-12,14H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29+,30-,31-,32-,33-/m0/s1

0 references

InChIKey

ZMAJTCVWPJLNNB-OAFUSCPCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ZMAJTCVWPJLNNB-OAFUSCPCSA-N

(Q105379306)

methyl 2-[(1S,2R,4S,5S,6S,10R,11S,12R,13S,14R,15R,17S,18S)-4,12,14-triacetyloxy-6-(furan-3-yl)-11,17-dihydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate

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