(Q105166542)

English

[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (3R)-3-(dimethylamino)-3-phenylpropanoate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-3-phenylpropanoate

1 reference

based on heuristic

inferred from SMILES

(2R,3R,4R,7S,10R,11R,14S)-2,3,10-tris(acetyloxy)-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]pentadecan-7-yl 3-(dimethylamino)-3-phenylpropanoate

1 reference

based on heuristic

inferred from SMILES

mass

651.340732148 dalton

1 reference

2 references

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₇H₄₉NO₉

0 references

canonical SMILES

O=C(OC1C(OC(=O)C)C23C(C(=O)CC(C(OC(=O)C)C42C(=C)C(OC(=O)CC(C=5C=CC=CC5)N(C)C)CCC14C)C3(C)C)C)C

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isomeric SMILES

C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C

0 references

found in taxon

Taxus cuspidata

2 references

stated in

Bioactive Taxoids from Japanese Yew Taxus cuspidata and Taxol Biosynthesis

stated in

Taxuspines E ∼ H and J, new taxoids from the Japanese yew Taxus cuspidata

Identifiers

InChI

InChI=1S/C37H49NO9/c1-20-28(42)18-26-31(44-22(3)39)37-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-35(37,8)32(45-23(4)40)33(46-24(5)41)36(20,37)34(26,6)7/h11-15,20,26-27,29,31-33H,2,16-19H2,1,3-10H3/t20-,26+,27-,29+,31-,32+,33+,35+,36-,37-/m1/s1

0 references

InChIKey

MLDJHRMLCGGPCX-PLNYQQSISA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

MLDJHRMLCGGPCX-PLNYQQSISA-N

(Q105166542)

[(1R,2R,3R,4R,7S,9R,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (3R)-3-(dimethylamino)-3-phenylpropanoate

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