(Q105147273)

English

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

(4-Benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl)methyl benzoate

1 reference

based on heuristic

inferred from SMILES

mass

698.34548318 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₅₀O₉

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canonical SMILES

O=C(OCC1(C)C2C3C=C(C)C(O)C4(O)C(OC(=O)C=5C=CC=CC5)C(=CC4(C3=O)C(C)CC21OC(=O)CCCCCCC)C)C=6C=CC=CC6

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isomeric SMILES

CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)c5ccccc5)[C@@]3(O)[C@H](O)C(C)=C[C@H](C4=O)[C@@H]1[C@]2(C)COC(=O)c1ccccc1

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found in taxon

Euphorbia esula

1 reference

stated in

Ingenane diterpenoids from Euphorbia esula

Identifiers

InChI

InChI=1S/C42H50O9/c1-6-7-8-9-16-21-32(43)51-41-24-28(4)40-23-27(3)36(50-38(47)30-19-14-11-15-20-30)42(40,48)34(44)26(2)22-31(35(40)45)33(41)39(41,5)25-49-37(46)29-17-12-10-13-18-29/h10-15,17-20,22-23,28,31,33-34,36,44,48H,6-9,16,21,24-25H2,1-5H3/t28-,31+,33-,34-,36+,39+,40+,41+,42+/m1/s1

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InChIKey

KXCPWVIZOYSHPB-SCKZURTDSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KXCPWVIZOYSHPB-SCKZURTDSA-N

1 reference

(Q105147273)

[(1S,4S,5S,6R,9S,10R,11R,12S,14R)-4-benzoyloxy-5,6-dihydroxy-3,7,11,14-tetramethyl-12-octanoyloxy-15-oxo-11-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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Identifiers

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