(Q105035605)

English

[(2R)-2-[(1aS,1bS,3S,3aS,5R,7bS,9S,9aS)-9-acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[2-(9-Acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl)-2-bromoethyl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

482.16678632 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Deoxyparguerol 16-acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₄H₃₅BrO₅

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canonical SMILES

O=C(OCC(Br)C1(C)CC=C2C(C1)C(O)CC3C2(C)CC(OC(=O)C)C4CC43C)C

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isomeric SMILES

CC(=O)OC[C@H](Br)[C@]1(C)CC=C2[C@H](C1)[C@@H](O)C[C@@H]1[C@]2(C)C[C@H](OC(C)=O)[C@H]2C[C@]21C

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found in taxon

Aplysia fasciata

1 reference

stated in

Metabolites from the sea hare Aplysia fasciata.

Laurencia dendroidea

1 reference

stated in

A diterpene from Laurencia obtusa

Laurencia obtusa

1 reference

stated in

A diterpene from Laurencia obtusa

Identifiers

InChI

InChI=1S/C24H35BrO5/c1-13(26)29-12-21(25)22(3)7-6-16-15(9-22)18(28)8-20-23(4)10-17(23)19(30-14(2)27)11-24(16,20)5/h6,15,17-21,28H,7-12H2,1-5H3/t15-,17+,18-,19-,20-,21-,22+,23+,24+/m0/s1

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InChIKey

HZCDDFSOFFFHAP-OGIGLYJPSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

HZCDDFSOFFFHAP-OGIGLYJPSA-N

(Q105035605)

[(2R)-2-[(1aS,1bS,3S,3aS,5R,7bS,9S,9aS)-9-acetyloxy-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

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