(Q105383185)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

698.293841532 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₇H₄₆O₁₃

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canonical SMILES

O=C(OC1C(=C)C(OC(=O)C)C2C(OC(=O)C)C(C)CC2(OC(=O)C)C(=O)C(C=CC(C)(C)C(OC(=O)C)C1OC(=O)C)C)C=3C=CC=CC3

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isomeric SMILES

C=C1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O

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found in taxon

Euphorbia turczaninowii

2 references

stated in

New jatrophane diterpenoid esters from Euphorbia turczaninowii

stated in

New jatrophane diterpenoid esters from Euphorbia turczaninowii

Identifiers

InChI

InChI=1S/C37H46O13/c1-19-16-17-36(9,10)34(48-25(7)41)32(47-24(6)40)31(49-35(44)27-14-12-11-13-15-27)21(3)30(46-23(5)39)28-29(45-22(4)38)20(2)18-37(28,33(19)43)50-26(8)42/h11-17,19-20,28-32,34H,3,18H2,1-2,4-10H3/b17-16+/t19-,20-,28+,29-,30-,31-,32+,34+,37+/m0/s1

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InChIKey

ZTSSEYOOEGPYFY-YXHNETSESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

ZTSSEYOOEGPYFY-YXHNETSESA-N

1 reference

(Q105383185)

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

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Identifiers

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