(Q105166021)

English

[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

chemical compound

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type of chemical entity

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subclass of

(6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl) benzoate

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based on heuristic

inferred from SMILES

mass

718.298926912 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₀H₄₆O₁₂

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canonical SMILES

O=C(OC1CC(C=C)(C(=O)C2(O)C(OC(=O)C)CC3C(C)(C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C=4C=CC=CC4)C3(C)C12)C)C=5C=CC=CC5

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isomeric SMILES

C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C1=O)C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1

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Identifiers

InChI

InChI=1S/C40H46O12/c1-9-38(7)21-27(51-34(44)25-16-12-10-13-17-25)31-39(8)28(20-29(48-22(2)41)40(31,47)36(38)46)37(5,6)32(50-24(4)43)30(49-23(3)42)33(39)52-35(45)26-18-14-11-15-19-26/h9-19,27-33,47H,1,20-21H2,2-8H3/t27-,28+,29-,30+,31-,32-,33+,38+,39+,40+/m1/s1

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InChIKey

MKJGZDLMXUGLBP-HZYAOAIPSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MKJGZDLMXUGLBP-HZYAOAIPSA-N

1 reference

(Q105166021)

[(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

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