(Q105282737)

English

[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2R)-2-hydroxy-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-[5-(2-Hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

1 reference

based on heuristic

inferred from SMILES

[(5R,7R,8R,9R,10R,13S,17S)-17-[(3R,5R)-5-(2-hydroxy-3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

526.329439192 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₄₆O₆

0 references

canonical SMILES

O=C(OC1CC2C(C(=O)C=CC2(C)C3CCC4(C(=CCC4C5COC(C5)C6(O)OC6(C)C)C13C)C)(C)C)C

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isomeric SMILES

CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@H]([C@@]4(O)OC4(C)C)C3)[C@]12C

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found in taxon

Xylocarpus granatum

2 references

stated in

Protoxylocarpins F-H, protolimonoids from seed kernels of Xylocarpus granatum.

stated in

Protoxylocarpins F-H, protolimonoids from seed kernels of Xylocarpus granatum.

Identifiers

InChI

InChI=1S/C32H46O6/c1-18(33)37-25-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,25)8)19-15-26(36-17-19)32(35)28(4,5)38-32/h10,12,14,19-20,22-23,25-26,35H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32-/m1/s1

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InChIKey

VAHZUXRWDAYHCB-OPUCZGIASA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105282737)

[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(2R)-2-hydroxy-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

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