(Q105206233)

English

[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

taxoids

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mass

782.34548318 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₉H₅₀O₉

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canonical SMILES

O=C(OC1C(=C)C2C(OC(=O)C)C3CC(=O)C(=C(C(OC(=O)C=CC=4C=CC=CC4)C(OC(=O)C=CC=5C=CC=CC5)C2(C)CC1)C3(C)C)C)C=CC=6C=CC=CC6

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isomeric SMILES

C=C1[C@@H](OC(=O)/C=C/c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)C(C)=C([C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2OC(=O)/C=C/c2ccccc2)C1(C)C

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found in taxon

Taxus cuspidata

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stated in

Biological activity and chemistry of taxoids from the Japanese yew, Taxus cuspidata.

Identifiers

InChI

InChI=1S/C49H50O9/c1-31-38(51)30-37-45(55-33(3)50)44-32(2)39(56-40(52)25-22-34-16-10-7-11-17-34)28-29-49(44,6)47(58-42(54)27-24-36-20-14-9-15-21-36)46(43(31)48(37,4)5)57-41(53)26-23-35-18-12-8-13-19-35/h7-27,37,39,44-47H,2,28-30H2,1,3-6H3/b25-22+,26-23+,27-24+/t37-,39-,44-,45+,46+,47-,49+/m0/s1

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InChIKey

PCZGAGIIBAOCAI-UUGOILRDSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PCZGAGIIBAOCAI-UUGOILRDSA-N

1 reference

(Q105206233)

[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate

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