(Q105135704)

English

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

chemical compound

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instance of

type of chemical entity

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subclass of

chemical compound

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mass

734.293841532 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₄₀H₄₆O₁₃

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canonical SMILES

O=C(OC1C(=C2C(OC(=O)C)C(OC(=O)C=3C=CC=CC3)C4(C)C(OC(=O)C)CC5OCC5(OC(=O)C)C4C(O)C2(C1)C(O)(C)C)C)C=6C=CC=CC6

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isomeric SMILES

CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](O)[C@]3(C(C)(C)O)C[C@H](OC(=O)c4ccccc4)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@]12C

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Identifiers

InChI

InChI=1S/C40H46O13/c1-21-27(51-35(45)25-14-10-8-11-15-25)19-39(37(5,6)47)30(21)31(50-23(3)42)34(52-36(46)26-16-12-9-13-17-26)38(7)28(49-22(2)41)18-29-40(20-48-29,53-24(4)43)32(38)33(39)44/h8-17,27-29,31-34,44,47H,18-20H2,1-7H3/t27-,28-,29+,31+,32-,33-,34-,38+,39-,40-/m0/s1

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InChIKey

JVGJZKWJMAIVDV-QDMBINODSA-N

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PubChem CID

10963682

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based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

JVGJZKWJMAIVDV-QDMBINODSA-N

1 reference

(Q105135704)

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

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