(Q104950466)

English

[(1S,4S,5R,6R,9S,10R,11R,12S,14R)-7-[[(2R)-2,3-dimethylbutanoyl]oxymethyl]-4,5,6-trihydroxy-3,11,14-trimethyl-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

0 references

1 reference

708.387347992 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₅₆O₁₀

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canonical SMILES

O=C(OCC1(C)C2C3C=C(COC(=O)C(C)C(C)C)C(O)C4(O)C(O)C(=CC4(C3=O)C(C)CC21OC(=O)CCCCCCC)C)C=5C=CC=CC5

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isomeric SMILES

CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)[C@H](O)C(COC(=O)[C@H](C)C(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/C41H56O10/c1-8-9-10-11-15-18-31(42)51-40-21-26(5)39-20-25(4)33(43)41(39,48)34(44)29(22-49-36(46)27(6)24(2)3)19-30(35(39)45)32(40)38(40,7)23-50-37(47)28-16-13-12-14-17-28/h12-14,16-17,19-20,24,26-27,30,32-34,43-44,48H,8-11,15,18,21-23H2,1-7H3/t26-,27-,30+,32-,33+,34-,38+,39+,40+,41-/m1/s1

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InChIKey

BZHZKTXZUYERIW-PMXUOFSVSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BZHZKTXZUYERIW-PMXUOFSVSA-N

(Q104950466)

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

Statements

Identifiers

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