(Q105213192)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

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

1 reference

based on heuristic

inferred from SMILES

mass

568.2519767199999 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

stereoisomer of

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

1 reference

based on heuristic

inferred from InChI

chemical formula

C₂₈H₄₀O₁₂

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canonical SMILES

O=C(OC1C2=C(C)C(O)CC2(C(OC(=O)C)C3C4(OC(=O)C)COC4CC(OC(=O)C)C3(C)C1O)C(O)(C)C)C

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isomeric SMILES

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

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Identifiers

InChI

InChI=1S/C28H40O12/c1-12-17(33)10-27(25(6,7)35)20(12)21(38-14(3)30)23(34)26(8)18(37-13(2)29)9-19-28(11-36-19,40-16(5)32)22(26)24(27)39-15(4)31/h17-19,21-24,33-35H,9-11H2,1-8H3/t17-,18-,19+,21+,22-,23-,24-,26+,27-,28-/m0/s1

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InChIKey

PQDWVOZKMNDPAX-WIVJNIQDSA-N

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PubChem CID

10918805

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

PQDWVOZKMNDPAX-WIVJNIQDSA-N

1 reference

(Q105213192)

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

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