(Q105161764)

English

[(1S,2S,3R,4R,7R,8S,12R,13S,14S,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

chemical compound

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subclass of

(2,14,16-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl) acetate

1 reference

based on heuristic

inferred from SMILES

mass

600.197354304 dalton

1 reference

2 references

inferred from InChIKey

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(1S,2R,3R,4R,7S,8S,12R,13R,14S,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₃₇ClO₁₂

0 references

canonical SMILES

O=C(OC1CCC(=C)C(Cl)C2OC(=O)C(C)C2(O)C(OC(=O)C)C3C4(OC4)C(OC(=O)C)CC(OC(=O)C)C13C)C

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isomeric SMILES

C=C1CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(CO3)[C@@H]2[C@H](OC(C)=O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl

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found in taxon

Ellisella robusta

1 reference

stated in

Robustolides H and I, Chlorinated Briaranes from the GorgonianEllisella robusta(Ellisellidae)

Identifiers

InChI

InChI=1S/C28H37ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h13,18-24,35H,1,8-11H2,2-7H3/t13-,18+,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1

0 references

InChIKey

MDILJZNWKHVGLR-AEXLFXGESA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105161764)

[(1S,2S,3R,4R,7R,8S,12R,13S,14S,16R,17R)-2,14,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-12-yl] acetate

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