(Q105138359)

English

[(1S,2S,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

6,10-Diacetoxy-5a-(acetoxymethyl)-5-(benzoyloxy)-3,4,5,5a,6,7,8,9-octahydro-4-(2-methylbutanoyloxy)-2,2,9-trimethyl-2H-3,9a-methano-1-benzooxepin-9-ol

1 reference

based on heuristic

inferred from SMILES

mass

632.283276848 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₄O₁₂

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canonical SMILES

O=C(OC1C(OC(=O)C(C)CC)C2C(OC(=O)C)C3(OC2(C)C)C(O)(C)CCC(OC(=O)C)C13COC(=O)C)C=4C=CC=CC4

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isomeric SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)CC[C@](C)(O)[C@]23OC(C)(C)[C@H]1[C@H]3OC(C)=O

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found in taxon

Gymnosporia cassinoides

1 reference

stated in

β-agarofuran sesquiterpenes from Maytenus canariensis

Identifiers

InChI

InChI=1S/C33H44O12/c1-9-18(2)28(37)43-25-24-26(42-21(5)36)33(45-30(24,6)7)31(8,39)16-15-23(41-20(4)35)32(33,17-40-19(3)34)27(25)44-29(38)22-13-11-10-12-14-22/h10-14,18,23-27,39H,9,15-17H2,1-8H3/t18-,23+,24-,25-,26-,27-,31+,32+,33+/m1/s1

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InChIKey

KBMODHLOPCEGLS-JOKAXIOGSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

KBMODHLOPCEGLS-JOKAXIOGSA-N

(Q105138359)

[(1S,2S,5S,6S,7S,8R,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

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Identifiers

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