(Q105156178)

English

[(5S,6E,8Z,10Z)-10-[(3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

10-[7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

512.350174636 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

[(5S,10Z)-10-[(3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₈O₅

0 references

canonical SMILES

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

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isomeric SMILES

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

0 references

found in taxon

Jaspis

1 reference

stated in

New cytotoxic isomalabaricane triterpenes from the sponge Jaspis species

Identifiers

InChI

InChI=1S/C32H48O5/c1-20(2)12-13-25(37-23(5)34)21(3)10-9-11-22(4)29-24(35)18-27-30(6)17-15-28(36)32(8,19-33)26(30)14-16-31(27,29)7/h9-12,25-28,33,36H,13-19H2,1-8H3/b11-9-,21-10+,29-22+/t25-,26+,27-,28+,30-,31-,32+/m0/s1

0 references

InChIKey

LRKJRNYRZIABOX-WKCXYQOBSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

(Q105156178)

[(5S,6E,8Z,10Z)-10-[(3aS,5aR,6S,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,6,8-trien-5-yl] acetate

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