(Q105156849)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

(13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[1,2-g][1]benzofuran-4-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

428.29265976 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

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

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₀O₄

0 references

canonical SMILES

O=C(OC1C=2C=COC2C3(C)C(O)CC4C5(C)CCCC(C)(C)C5CCC4(C)C3C1)C

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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)c2occc21

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found in taxon

Spongia agaricina

1 reference

stated in

New Metabolites from the SpongeSpongia agaricina

Identifiers

InChI

InChI=1S/C27H40O4/c1-16(28)31-18-14-21-26(5)12-8-19-24(2,3)10-7-11-25(19,4)20(26)15-22(29)27(21,6)23-17(18)9-13-30-23/h9,13,18-22,29H,7-8,10-12,14-15H2,1-6H3/t18-,19+,20-,21+,22-,25+,26-,27-/m1/s1

0 references

InChIKey

LSYWMMZYLYAJTO-IDKZBBNMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LSYWMMZYLYAJTO-IDKZBBNMSA-N

1 reference

(Q105156849)

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

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