(Q105245239)

English

methyl (1R,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

chemical compound

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type of chemical entity

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subclass of

methyl (1R,4S,5R,6S,7R,8S,10R,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

Methyl 7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-(2-methylbut-2-enoyloxy)-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

632.283276848 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₃H₄₄O₁₂

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canonical SMILES

O=C(OC1CCC23COC(OC)(C(=O)OC)C2C4(C)C(OC5(C)C6CC(OC7OC=CC76O)C54O)C8OCC1(C)C83)C(=CC)C

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isomeric SMILES

C/C=C(\C)C(=O)O[C@@H]1CC[C@]23CO[C@](OC)(C(=O)OC)[C@H]2[C@@]2(C)[C@H](O[C@]4(C)[C@H]5C[C@H](O[C@H]6OC=C[C@@]56O)[C@]24O)[C@@H]2OC[C@@]1(C)[C@H]23

0 references

found in taxon

Melia azedarach

1 reference

stated in

Limonoids from Melia toosendan

Identifiers

InChI

InChI=1S/C33H44O12/c1-8-16(2)23(34)43-18-9-10-30-15-42-32(39-7,25(35)38-6)24(30)28(4)22(20-21(30)27(18,3)14-41-20)45-29(5)17-13-19(33(28,29)37)44-26-31(17,36)11-12-40-26/h8,11-12,17-22,24,26,36-37H,9-10,13-15H2,1-7H3/b16-8+/t17-,18-,19+,20-,21+,22-,24+,26-,27-,28-,29-,30-,31-,32+,33+/m1/s1

0 references

InChIKey

RTLVRBRPDYVKFF-ZIFXITFASA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

RTLVRBRPDYVKFF-ZIFXITFASA-N

(Q105245239)

methyl (1R,4S,5R,6S,7R,8S,10R,14R,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-[(E)-2-methylbut-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate

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