(Q105024356)

English

[(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] icosanoate

chemical compound

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instance of

type of chemical entity

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subclass of

(8-Hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-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)C(CCC3(C)C2CCC4C5C(C(=C)CCC5(C)C(O)CC43C)C)C1(C)C)CCCCCCCCCCCCCCCCCCC

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isomeric SMILES

C=C1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C

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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)53-43-32-34-47(6)40(46(43,4)5)31-35-49(8)41(47)29-28-39-45-38(3)37(2)30-33-48(45,7)42(51)36-50(39,49)9/h38-43,45,51H,2,10-36H2,1,3-9H3/t38-,39-,40+,41-,42+,43+,45-,47+,48-,49-,50-/m1/s1

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InChIKey

GZDRPLAWOKANMZ-CGRNGAAESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

GZDRPLAWOKANMZ-CGRNGAAESA-N

1 reference

(Q105024356)

[(3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] icosanoate

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Identifiers

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