(Q105314801)

English

[(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-3,9-diacetyloxy-1a-(acetyloxymethyl)-5,7b-dimethyl-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-[3,9-bis(acetyloxy)-1a-[(acetyloxy)methyl]-5,7b-dimethyl-1H,1bH,2H,3H,3aH,4H,6H,8H,9H,9aH-cyclopropa[a]phenanthren-5-yl]-2-bromoethyl acetate

1 reference

based on heuristic

inferred from SMILES

(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R)-3,9-bis(acetyloxy)-1a-[(acetyloxy)methyl]-5,7b-dimethyl-1H,1bH,2H,3H,3aH,4H,6H,8H,9H,9aH-cyclopropa[a]phenanthren-5-yl]-2-bromoethyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

582.182830308 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2S)-2-[(1aS,1bS,3R,3aR,5S,7bR,9R,9aR)-3,9-diacetyloxy-1a-(acetyloxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

2 references

based on heuristic

inferred from InChIKey

1 reference

C₂₈H₃₉BrO₈

0 references

canonical SMILES

O=C(OCC(Br)C1(C)CC=C2C(C1)C(OC(=O)C)CC3C2(C)CC(OC(=O)C)C4CC43COC(=O)C)C

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isomeric SMILES

CC(=O)OC[C@H](Br)[C@]1(C)CC=C2[C@@H](C1)[C@H](OC(C)=O)C[C@H]1[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]2C[C@@]12COC(C)=O

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found in taxon

Laurencia saitoi

1 reference

stated in

Diterpenoid feeding-deterrents from Laurencia saitoi

Identifiers

InChI

InChI=1S/C28H39BrO8/c1-15(30)34-13-25(29)26(5)8-7-20-19(10-26)22(36-17(3)32)9-24-27(20,6)12-23(37-18(4)33)21-11-28(21,24)14-35-16(2)31/h7,19,21-25H,8-14H2,1-6H3/t19-,21+,22-,23-,24+,25+,26-,27+,28+/m1/s1

0 references

InChIKey

WXOXKGLRHFVTBW-JDGFFADNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WXOXKGLRHFVTBW-JDGFFADNSA-N

(Q105314801)

[(2R)-2-[(1aR,1bS,3R,3aR,5R,7bR,9R,9aR)-3,9-diacetyloxy-1a-(acetyloxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-5-yl]-2-bromoethyl] acetate

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