(Q27158704)

English

3,4-dimethylindolyl precursor of nosiheptide

chemical compound

In more languages

Statements

type of chemical entity

0 references

chemical compound

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1,261.179±0 dalton

1 reference

language of work or name

CHEBI:85714 (English)

9 October 2016

chemical formula

C₅₄H₄₇N₁₃O₁₂S₆

1 reference

language of work or name

CHEBI:85714 (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=C(C=CC=C9N8)C)C)CCC(=O)O

1 reference

language of work or name

CHEBI:85714 (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=C(C=CC=C9N8)C)C)CCC(=O)O

1 reference

language of work or name

CHEBI:85714 (English)

9 October 2016

Identifiers

InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1

1 reference

based on heuristic

inferred from SMILES

VXILBHDITLWEOK-JTESZQDOSA-N

2 references

language of work or name

CHEBI:85714 (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)-12-({[(3,4-dimethyl-1H-indol-2-yl)carbonyl]sulfanyl}methyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20, (English)

9 October 2016

2 references

language of work or name

CHEBI:85714 (English)

9 October 2016

matched by identifier from

VXILBHDITLWEOK-JTESZQDOSA-N

mapping relation type

2 references

language of work or name

3,4-dimethylindolyl precursor of nosiheptide (English)

9 October 2016

matched by identifier from

International Chemical Identifier

InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1

UniChem compound ID

1 reference

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