(Q105219148)

English

[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

alkaloid

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mass

606.257730796 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₃₈N₂O₉

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canonical SMILES

O=C(OCC1C=2C(=O)C(OC)=C(C(=O)C2CC3N1C(CC(=O)C)C4N(C)C3C=5C(=O)C(OC)=C(C(=O)C5C4)C)C)C(=CC)C

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isomeric SMILES

C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@H]3[C@H]4C5=C(C[C@@H]([C@H](CC(C)=O)N31)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O

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found in taxon

Neopetrosia

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stated in

Renieramycin J, a highly cytotoxic tetrahydroisoquinoline alkaloid, from a marine sponge Neopetrosia sp..

Identifiers

InChI

InChI=1S/C33H38N2O9/c1-9-14(2)33(41)44-13-23-24-18(27(37)16(4)31(42-7)29(24)39)12-22-26-25-19(28(38)17(5)32(43-8)30(25)40)11-20(34(26)6)21(35(22)23)10-15(3)36/h9,20-23,26H,10-13H2,1-8H3/b14-9-/t20-,21-,22-,23-,26-/m0/s1

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InChIKey

QEEORNSQNFHORE-RWLCNBJPSA-N

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1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105219148)

[(1R,2S,10R,12S,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-12-(2-oxopropyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate

Statements

Identifiers

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