(Q105238448)

English

[(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[5,8,9,16-Tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate

1 reference

based on heuristic

inferred from SMILES

mass

776.304406216 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₄₈O₁₄

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canonical SMILES

O=C(OC1CC2OCC2(OC(=O)C)C3C(OC(=O)C=4C=CC=CC4)C5(C(=C(C)C(OC(=O)C)C5)C(OC(=O)C)C(OC(=O)C)C13C)C(O)(C)C)C=6C=CC=CC6

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isomeric SMILES

CC(=O)O[C@H]1C[C@]2(C(C)(C)O)C(=C1C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(=O)c3ccccc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]1[C@@H]2OC(=O)c1ccccc1

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found in taxon

Taxus brevifolia

1 reference

stated in

Taxanes from the bark of Taxus brevifolia

Identifiers

InChI

InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(52-24(3)44)35(53-25(4)45)40(8)30(54-37(47)27-15-11-9-12-16-27)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34+,35-,36-,40+,41-,42-/m0/s1

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InChIKey

RKJDSDDVYHZEED-OXXKWLEUSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105238448)

[(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,8,9,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate

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Identifiers

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