(Q104954982)

English

[(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[(3E,3aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

1 reference

based on heuristic

inferred from SMILES

[3a,6,6,9a-Tetramethyl-3-(6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene)-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

1 reference

based on heuristic

inferred from SMILES

(3Z)-3a,6,6,9a-tetramethyl-3-(6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene)-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

494.303224444 dalton

1 reference

1 reference

inferred from InChIKey

[(3Z,3aS,5aS,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(3Z,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

1 reference

1 reference

1 reference

C₃₁H₄₂O₅

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canonical SMILES

O=C(C=CC(=O)C)C(=CC=CC(=C1C(=O)CC2C1(C)CCC3C(C)(C)C(OC(=O)C)CCC23C)C)C

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isomeric SMILES

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

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found in taxon

Geodia japonica

1 reference

stated in

Isomalabaricane-type nortriterpenoids and other constituents of the marine sponge Geodia japonica

Rhabdastrella

1 reference

stated in

Isomalabaricane-type compounds from the marine sponge Rhabdastrella aff. distincta.

Jaspis

1 reference

stated in

Jaspolides A-F, six new isomalabricane-type terpenoids from the sponge Jaspis sp

Identifiers

InChI

InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20-/t25-,26-,27-,30-,31-/m0/s1

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InChIKey

CDPPOXOHMOXLAH-INRSCHNNSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CDPPOXOHMOXLAH-INRSCHNNSA-N

1 reference

(Q104954982)

[(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-7-yl] acetate

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