(Q105180269)

English

[(1S,2S,3aR,4S,5S,6E,9S,10R,11R,12R,13E)-3a,4,9,10,11-pentaacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,5,9,10,11-octahydrocyclopenta[12]annulen-1-yl] benzoate

chemical compound

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instance of

type of chemical entity

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subclass of

(3a,4,9,10,11-Pentaacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,5,9,10,11-octahydrocyclopenta[12]annulen-1-yl) benzoate

1 reference

based on heuristic

inferred from SMILES

mass

700.309491596 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(1S,2S,3aR,4S,5S,6E,9S,10R,11R,12S,13E)-3a,4,9,10,11-pentaacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,5,9,10,11-octahydrocyclopenta[12]annulen-1-yl] benzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₇H₄₈O₁₃

0 references

canonical SMILES

O=C(OC1C2=CC(O)(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(C=CC(C)C(OC(=O)C)C2(OC(=O)C)CC1C)(C)C)C=3C=CC=CC3

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isomeric SMILES

CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(O)/C=C2\[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)[C@@H](OC(C)=O)[C@@H](C)/C=C/C1(C)C

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found in taxon

Euphorbia platyphyllos

1 reference

stated in

Isolation and Structure Determination of New Jatrophane Diterpenoids fromEuphorbia platyphyllos L

Identifiers

InChI

InChI=1S/C37H48O13/c1-20-16-17-35(8,9)32(47-24(5)40)30(45-22(3)38)33(48-25(6)41)36(10,44)19-28-29(49-34(43)27-14-12-11-13-15-27)21(2)18-37(28,50-26(7)42)31(20)46-23(4)39/h11-17,19-21,29-33,44H,18H2,1-10H3/b17-16+,28-19+/t20-,21-,29-,30+,31-,32+,33+,36+,37+/m0/s1

0 references

InChIKey

NJQQWAAKIAOYTD-VFFBPZKMSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NJQQWAAKIAOYTD-VFFBPZKMSA-N

1 reference

(Q105180269)

[(1S,2S,3aR,4S,5S,6E,9S,10R,11R,12R,13E)-3a,4,9,10,11-pentaacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,5,9,10,11-octahydrocyclopenta[12]annulen-1-yl] benzoate

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Identifiers

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