(Q27158703)

English

3-methylindolyl precursor of nosiheptide

chemical compound

In more languages

Statements

type of chemical entity

0 references

chemical compound

0 references

1,247.163±0 dalton

1 reference

language of work or name

CHEBI:85713 (English)

9 October 2016

chemical formula

C₅₃H₄₅N₁₃O₁₂S₆

1 reference

language of work or name

CHEBI:85713 (English)

9 October 2016

canonical SMILES

CC=C1C2=NC=C(S2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)NC(C(=O)N1)C(C)O)CSC(=O)C8=C(C9=CC=CC=C9N8)C)CCC(=O)O

1 reference

language of work or name

CHEBI:85713 (English)

9 October 2016

isomeric SMILES

C/C=C\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=CC=CC=C9N8)C)CCC(=O)O

1 reference

language of work or name

CHEBI:85713 (English)

9 October 2016

Identifiers

InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1

1 reference

based on heuristic

inferred from SMILES

MMGRHNBDIMLRQF-AKJSKULZSA-N

2 references

language of work or name

CHEBI:85713 (English)

9 October 2016

ChEBI release 2020-09-01

1 reference

language of work or name

2-({2-[({2-[(12S,19S,26Z,29S)-19-(2-Carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-({[(3-methyl-1H-indol-2-yl)carbonyl]sulfanyl}methyl)-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,2 (English)

9 October 2016

2 references

language of work or name

CHEBI:85713 (English)

9 October 2016

matched by identifier from

MMGRHNBDIMLRQF-AKJSKULZSA-N

mapping relation type

2 references

language of work or name

3-methylindolyl precursor of nosiheptide (English)

9 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1

UniChem compound ID

1 reference

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