(Q105186062)

English

[(4R,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

444.28757438 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

16-Epi-Scalarolbutenolide

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based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₀O₅

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canonical SMILES

O=C1OC2C(=C1)C(OC(=O)C)CC3C4(C)CCC5C(C)(C)CCCC5(C)C4CC(O)C23C

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isomeric SMILES

CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@H]2OC(=O)C=C12

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found in taxon

Spongia agaricina

1 reference

stated in

New Metabolites from the SpongeSpongia agaricina

Identifiers

InChI

InChI=1S/C27H40O5/c1-15(28)31-17-13-20-26(5)11-8-18-24(2,3)9-7-10-25(18,4)19(26)14-21(29)27(20,6)23-16(17)12-22(30)32-23/h12,17-21,23,29H,7-11,13-14H2,1-6H3/t17-,18+,19-,20+,21-,23+,25+,26-,27-/m1/s1

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InChIKey

NUXDYAGOJZSDBF-QGSFHRMASA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

NUXDYAGOJZSDBF-QGSFHRMASA-N

1 reference

(Q105186062)

[(4R,5aS,5bR,7aS,11aS,11bR,13R,13aR,13bS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-2-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-4H-phenanthro[1,2-g][1]benzofuran-4-yl] acetate

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