(Q105156778)

English

[(E,2S,5R)-7-[(1R,3S,6R,8S,9R,15R,16R,18R,23S)-6-hydroxy-8,15,23-trimethyl-14,25-dioxo-3-[(E)-2-oxopent-3-enyl]-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

[7-[6-Hydroxy-8,15,23-trimethyl-14,25-dioxo-3-(2-oxopent-3-enyl)-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

746.50813182 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₂H₇₀N₂O₉

0 references

canonical SMILES

CC=CC(=O)CC1CCC2(O)CC(C)C(CCCNC(=O)C(C)C3CNC(=O)CC(O1)C(C)CCCCC(CCC(C)C=C(C)C(C)OC(C)=O)O3)O2

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isomeric SMILES

C/C=C/C(=O)C[C@@H]1CC[C@]2(O)C[C@H](C)[C@@H](CCCNC(=O)[C@H](C)[C@@H]3CNC(=O)C[C@@H](O1)[C@@H](C)CCCC[C@H](CC[C@@H](C)/C=C(\C)[C@H](C)OC(C)=O)O3)O2

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found in taxon

Lissoclinum bistratum

1 reference

stated in

Novel cytotoxic compounds from the ascidian Lissoclinum bistratum

Identifiers

InChI

InChI=1S/C42H70N2O9/c1-9-13-34(46)23-36-19-20-42(49)25-30(5)37(53-42)16-12-21-43-41(48)31(6)39-26-44-40(47)24-38(52-36)28(3)14-10-11-15-35(51-39)18-17-27(2)22-29(4)32(7)50-33(8)45/h9,13,22,27-28,30-32,35-39,49H,10-12,14-21,23-26H2,1-8H3,(H,43,48)(H,44,47)/b13-9+,29-22+/t27-,28+,30+,31-,32+,35-,36+,37-,38-,39+,42-/m1/s1

0 references

InChIKey

LSVIFGZELQKBJY-RSNRFOSCSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

LSVIFGZELQKBJY-RSNRFOSCSA-N

(Q105156778)

[(E,2S,5R)-7-[(1R,3S,6R,8S,9R,15R,16R,18R,23S)-6-hydroxy-8,15,23-trimethyl-14,25-dioxo-3-[(E)-2-oxopent-3-enyl]-2,17,28-trioxa-13,26-diazatricyclo[14.7.4.16,9]octacosan-18-yl]-3,5-dimethylhept-3-en-2-yl] acetate

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