(Q104987741)

English

[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

chemical compound

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instance of

type of chemical entity

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subclass of

4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl hexadecanoate

1 reference

based on heuristic

inferred from SMILES

[(3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13bR)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

1 reference

based on heuristic

inferred from SMILES

mass

680.61074642 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Lupa-20(29)-ene-3beta,16beta-diol 3-hexadecanoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₆H₈₀O₃

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)C(O)CC43C)C1(C)C)CCCCCCCCCCCCCCC

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isomeric SMILES

C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Arnica lonchophylla

1 reference

stated in

New triterpene esters from flowerheads of Arnica lonchophylla

Identifiers

InChI

InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(33(2)3)26-29-44(41,7)38(47)32-46(35,45)9/h34-39,41,47H,2,10-32H2,1,3-9H3/t34-,35-,36-,37+,38-,39-,41+,43-,44+,45+,46+/m0/s1

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InChIKey

DSAMWSFCGLZQHC-QPRHMVPJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DSAMWSFCGLZQHC-QPRHMVPJSA-N

(Q104987741)

[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

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