(Q105329898)

English

[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[1-Amino-3-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-(3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl)-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

1 reference

1 reference

1 reference

754.382279676 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R)-1-amino-3-[(3S,6S,13S,14R)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₆H₅₈N₄O₁₁S

0 references

canonical SMILES

C=C1NC(=O)C(C)C(CCC(C)C(=O)C=CC(C)=CCC(C)CCCCCCC)OC(=O)C(CC(OS(=O)(=O)O)C(N)=O)NC(=O)C(C)CNC1=O

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isomeric SMILES

C=C1NC(=O)[C@H](C)[C@H](CC[C@H](C)C(=O)/C=C/C(C)=C/C[C@H](C)CCCCCCC)OC(=O)[C@@H](C[C@H](OS(=O)(=O)O)C(N)=O)NC(=O)[C@H](C)CNC1=O

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found in taxon

Thermobifida alba

1 reference

stated in

Topostatin, a novel inhibitor of topoisomerases I and II produced by Thermomonospora alba strain No. 1520. I. Taxonomy, fermentation, isolation and biological activities.

Identifiers

InChI

InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22-,24+,25-,26-,28-,30+,31+/m1/s1

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InChIKey

XLDIAUNLPWGNHO-SEUASVQTSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

XLDIAUNLPWGNHO-SEUASVQTSA-N

(Q105329898)

[(2S)-1-amino-3-[(3R,6R,13R,14S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3S,5E,7E,10R)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate

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