(Q105269928)

English

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(1S,2R,5R,7R,9S,10S,11S,16S)-9-hydroxy-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-5-yl]butyl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

1-(3,3-dimethyloxiran-2-yl)-3-{9-hydroxy-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.0²,⁷.0⁵,⁷.0¹¹,¹⁶]octadecan-5-yl}butyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

530.36073932 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₀O₆

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canonical SMILES

O=C(OC(CC(C)C12OC32CC(O)C4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CC1)C6OC6(C)C)C

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isomeric SMILES

CC(=O)O[C@@H](C[C@@H](C)[C@]12CC[C@]3(C)[C@@]4(C)CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]13O2)[C@H]1OC1(C)C

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found in taxon

Alisma plantago-aquatica

1 reference

stated in

Terpenoids of Alisma orientale rhizome and the crude drug alismatis rhizoma

Identifiers

InChI

InChI=1S/C32H50O6/c1-18(16-21(36-19(2)33)25-27(5,6)37-25)31-15-14-30(9)29(8)13-10-22-26(3,4)23(35)11-12-28(22,7)24(29)20(34)17-32(30,31)38-31/h18,20-22,24-25,34H,10-17H2,1-9H3/t18-,20+,21+,22-,24+,25-,28+,29+,30-,31-,32-/m1/s1

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InChIKey

UCIFEGQRTGNKQJ-NWHPGISFSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UCIFEGQRTGNKQJ-NWHPGISFSA-N

(Q105269928)

[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(1S,2R,5R,7R,9S,10S,11S,16S)-9-hydroxy-1,2,11,15,15-pentamethyl-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-5-yl]butyl] acetate

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