(Q104952416)

English

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

712.273106088 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₄O₁₄

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canonical SMILES

O=C(OC1(C)CC2(OC(=O)C)C(=O)C(C=CC(C(=O)C(OC(=O)C)C(OC(=O)C)C(=C)C(OC(=O)C)C2C1OC(=O)C)(C)C)C)C=3C=CC=CC3

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isomeric SMILES

C=C1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O

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found in taxon

Euphorbia turczaninowii

1 reference

stated in

New jatrophane diterpenoid esters from Euphorbia turczaninowii

Identifiers

InChI

InChI=1S/C37H44O14/c1-19-16-17-35(8,9)32(44)30(48-23(5)40)29(47-22(4)39)20(2)28(46-21(3)38)27-33(49-24(6)41)36(10,18-37(27,31(19)43)50-25(7)42)51-34(45)26-14-12-11-13-15-26/h11-17,19,27-30,33H,2,18H2,1,3-10H3/b17-16+/t19-,27-,28-,29-,30+,33+,36+,37+/m0/s1

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InChIKey

CBJBLIHXPKXDKH-SIGRROAESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

CBJBLIHXPKXDKH-SIGRROAESA-N

1 reference

(Q104952416)

[(1R,2R,3aR,5S,6E,10R,11S,13R,13aS)-1,3a,10,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-2-yl] benzoate

Statements

Identifiers

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