(Q105147792)

English

Octanoic acid [(2abeta,5aalpha,9aalpha,9bbeta,12R)-3beta,12-dihydroxy-3,6beta,9-trimethyl-13-methylene-2beta,9beta-pentanodecahydro-2H-furo[2,3,4-ef][3]benzoxepin 10alpha-yl] ester

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

(4,14-Dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl) octanoate

1 reference

based on heuristic

inferred from SMILES

mass

478.329439192 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₆O₆

0 references

canonical SMILES

O=C(OC1CC(O)C(=C)CC2OC3C4C(CCC(O)(C)C24)C(C)COC13C)CCCCCCC

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isomeric SMILES

C=C1C[C@@H]2O[C@H]3[C@H]4[C@@H](CC[C@](C)(O)[C@@H]24)[C@@H](C)CO[C@@]3(C)[C@H](OC(=O)CCCCCCC)C[C@H]1O

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found in taxon

Briareum asbestinum

1 reference

stated in

Studies on the minor constituents of the Caribbean gorgonian octocoral Briareum asbestinum Pallas. Isolation and structure determination of the eunicellin-based diterpenoids briarellins E--I

Identifiers

InChI

InChI=1S/C28H46O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-22,24-26,29,31H,2,6-16H2,1,3-5H3/t18-,19-,20+,21-,22+,24-,25-,26-,27-,28-/m0/s1

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InChIKey

KYMUVIPVMDQJFX-FKIWUTEQSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105147792)

Octanoic acid [(2abeta,5aalpha,9aalpha,9bbeta,12R)-3beta,12-dihydroxy-3,6beta,9-trimethyl-13-methylene-2beta,9beta-pentanodecahydro-2H-furo[2,3,4-ef][3]benzoxepin 10alpha-yl] ester

Statements

Identifiers

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