(Q105111625)

English

[(1R,5aS,5bR,7aR,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

12-Epi-20-deoxoscalarin

1 reference

based on heuristic

inferred from SMILES

(1R,5bR,11aS,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[2,1-c]furan-13-yl acetate

1 reference

based on heuristic

inferred from SMILES

(1-Hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl) acetate

1 reference

1 reference

430.308309824 dalton

1 reference

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,5aS,5bR,7aR,11aS,11bS,13R,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

1 reference

based on heuristic

inferred from InChI

12alpha-Deoxoscalarin

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₇H₄₂O₄

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canonical SMILES

O=C(OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C4CC=C5COC(O)C5C14C)C

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isomeric SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@]21C

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found in taxon

Spongia agaricina

1 reference

stated in

New Metabolites from the SpongeSpongia agaricina

Identifiers

InChI

InChI=1S/C27H42O4/c1-16(28)31-21-14-20-25(4)12-7-11-24(2,3)18(25)10-13-26(20,5)19-9-8-17-15-30-23(29)22(17)27(19,21)6/h8,18-23,29H,7,9-15H2,1-6H3/t18-,19+,20-,21-,22-,23-,25+,26+,27-/m1/s1

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InChIKey

IDZDIJBVDDHIIM-IJRCNTRLSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

IDZDIJBVDDHIIM-IJRCNTRLSA-N

(Q105111625)

[(1R,5aS,5bR,7aR,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate

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