(Q105179713)

English

[(5S,7R,8R,9R,10R,13R,17R)-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[17-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

1 reference

based on heuristic

inferred from SMILES

(1R,3bR,4R,5aR,9aR,9bR,11aS)-1-(5-hydroxy-2-oxo-5H-furan-3-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,4H,5H,5aH,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

468.251188872 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(5R,7R,8R,9R,10R,13S,17R)-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₆O₆

0 references

canonical SMILES

O=C1OC(O)C=C1C2CC=C3C2(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(OC(=O)C)C34C)C

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isomeric SMILES

CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC[C@H]3C3=C[C@H](O)OC3=O)[C@]12C

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found in taxon

Azadirachta indica

1 reference

stated in

Triterpenoids of the fruit coats of azadirachta indica

Identifiers

InChI

InChI=1S/C28H36O6/c1-15(29)33-22-14-20-25(2,3)21(30)10-12-27(20,5)19-9-11-26(4)17(7-8-18(26)28(19,22)6)16-13-23(31)34-24(16)32/h8,10,12-13,17,19-20,22-23,31H,7,9,11,14H2,1-6H3/t17-,19+,20+,22+,23+,26+,27+,28-/m0/s1

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InChIKey

NIASTLFJLAWIRP-SMAPGPEHSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NIASTLFJLAWIRP-SMAPGPEHSA-N

(Q105179713)

[(5S,7R,8R,9R,10R,13R,17R)-17-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate

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