(Q105277317)

English

[(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[17-(5-Ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate

1 reference

based on heuristic

inferred from SMILES

mass

700.6158318 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₉H₈₀O₂

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canonical SMILES

O=C(OC1CCC2(C3=C(CCC2C1C)C4(C)CCC(C(C)CCC(=C(C)C)CC)C4(C)CC3)C)CCCCCCCC=CCC=CCC=CCC

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isomeric SMILES

CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2[C@@H]1C)[C@]1(C)CC[C@H]([C@H](C)CCC(CC)=C(C)C)[C@@]1(C)CC3

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found in taxon

Goniophlebium mengtzeense

1 reference

stated in

Triterpenoids from the fern Goniophlebium mengtzeense

Identifiers

InChI

InChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3/b13-12-,16-15-,19-18-/t38-,39+,41-,42+,45+,47+,48-,49+/m1/s1

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InChIKey

UQLDWHRNVZMGNR-YXEBQCQDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

UQLDWHRNVZMGNR-YXEBQCQDSA-N

(Q105277317)

[(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Statements

Identifiers

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