(Q105368109)

English

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

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

482.412380968 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₅₄O₂

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canonical SMILES

O=C(OC1CCC2(C)C3C(=CCC2C1C)C4(C)CCC(C(C)CCC(C(=C)C)CC)C4(C)CC3)C

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isomeric SMILES

C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C

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found in taxon

Goniophlebium niponicum

1 reference

stated in

Fern constituents: Cycloartane triterpenoids and allied compounds from Polypodium formosanum and P. niponicum

Identifiers

InChI

InChI=1S/C33H54O2/c1-10-25(21(2)3)12-11-22(4)26-15-19-33(9)29-14-13-27-23(5)30(35-24(6)34)17-18-31(27,7)28(29)16-20-32(26,33)8/h14,22-23,25-28,30H,2,10-13,15-20H2,1,3-9H3/t22-,23+,25-,26-,27+,28+,30+,31+,32-,33+/m1/s1

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InChIKey

YXSNMSCMEXMDCO-PBIKKQMJSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YXSNMSCMEXMDCO-PBIKKQMJSA-N

(Q105368109)

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

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