(Q105108409)

English

[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,10-diacetyloxy-9-(chloromethyl)-2,4,8,9-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] benzoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

chemical compound

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mass

624.233739812 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₁ClO₁₁

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canonical SMILES

O=C(OC1CC(O)C(O)(CCl)C2C(OC(=O)C)C3(C(=C(C)C(O)C3)C(O)C(OC(=O)C)C12C)C(O)(C)C)C=4C=CC=CC4

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isomeric SMILES

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

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found in taxon

Taxus wallichiana

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stated in

Novel taxoids from the Chinese yew Taxus yunnanensis

Identifiers

InChI

InChI=1S/C31H41ClO11/c1-15-19(35)13-30(28(4,5)39)22(15)23(37)25(41-16(2)33)29(6)21(43-27(38)18-10-8-7-9-11-18)12-20(36)31(40,14-32)24(29)26(30)42-17(3)34/h7-11,19-21,23-26,35-37,39-40H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31-/m0/s1

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InChIKey

GZDQGQQRSBZTSH-YNMFHGGLSA-N

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2 references

24 April 2023

inferred from InChIKey

matched by identifier from

InChIKey

GZDQGQQRSBZTSH-YNMFHGGLSA-N

1 reference

(Q105108409)

[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,10-diacetyloxy-9-(chloromethyl)-2,4,8,9-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-6-yl] benzoate

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Identifiers

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