(Q105173712)

English

[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] icosanoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(8-Hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl) icosanoate

1 reference

based on heuristic

inferred from SMILES

mass

736.673346676 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₀H₈₈O₃

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canonical SMILES

O=C(OC1CCC2(C)C3CC=C4C5CC(C)(C)CCC5(C)C(O)CC4(C)C3(C)CCC2C1(C)C)CCCCCCCCCCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C)[C@@H](O)C[C@]23C)C1(C)C

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found in taxon

Achillea alexandri-regis

1 reference

stated in

Triterpenic derivatives of Achillea alexandri-regis BORNM. & RUDSKI.

Identifiers

InChI

InChI=1S/C50H88O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-44(52)53-43-31-32-48(7)40(46(43,4)5)30-33-49(8)41(48)29-28-38-39-36-45(2,3)34-35-47(39,6)42(51)37-50(38,49)9/h28,39-43,51H,10-27,29-37H2,1-9H3/t39-,40-,41+,42-,43-,47-,48-,49+,50+/m0/s1

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InChIKey

MWPHGXNXOSBPKF-VJVGNAHESA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105173712)

[(3S,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] icosanoate

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Identifiers

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