(Q110187411)

English

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

group of stereoisomers with the chemical formula C₃₃H₄₂O₁₂

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instance of

group of stereoisomers

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

630.267626784 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₃H₄₂O₁₂

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canonical SMILES

O=C(OC1C2C3(OC(=O)C)COC3CC(OC(=O)C)C2(C)C(OC(=O)C)C(O)C4=C(C)C(O)CC41C(O)(C)C)C=5C=CC=CC5

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isomeric SMILES

CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)C2[C@H](OC(=O)c3ccccc3)[C@]3(C(C)(C)O)C[C@H](O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@@]21C

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Identifiers

InChI

InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(43-18(3)35)31(7)22(42-17(2)34)13-23-33(15-41-23,45-19(4)36)26(31)28(32)44-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26?,27-,28-,31+,32-,33-/m0/s1

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InChIKey

UNOXUAXKYZZGRD-IKNIGBTRSA-N

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PubChem CID

5321669

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

UNOXUAXKYZZGRD-IKNIGBTRSA-N

1 reference

MassBank accession ID

MSBNK-RIKEN_ReSpect-PM000825

1 reference

InChIKey

UNOXUAXKYZZGRD-IKNIGBTRSA-N

stated in

MassBank/MassBank-data: release version 2022.06 to wikidata

retrieved

4 September 2022

based on heuristic

InChIKey match

(Q110187411)

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

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