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Substance Name: WS 9326A
RN: 125774-71-2
InChIKey: BVVWVQZZLUNSNV-OFOFCHQDSA-N

Note

  • From Streptomyces violaceusniger No. 9326; tachykinin receptor antagonist.

Molecular Formula

  • C54-H68-N8-O13

Molecular Weight

  • 1037.17
 
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Names and Synonyms

Name of Substance

  • WS 9326A

Synonym

  • WS 9326A

Systematic Names

  • L-Serine, N-(N(sup 2)-(N-(N-(N-((E)-alpha,beta-didehydro-N-methyl-N-(N-(1-oxo-3-(2-(1-pentenyl)phenyl)-2-propenyl)-L-threonyl)tyrosyl)-L-leucyl-D-phenylalanyl)-L-allothreonyl)-L-asparaginyl)-, upsilon-lactone, (E,Z)-
  • L-Serine, N-(N2-(N-(N-(N-((E)-alpha,beta-didehydro-N-methyl-N-(N-(1-oxo-3-(2-(1-pentenyl)phenyl)-2-propenyl)-L-threonyl)tyrosyl)-L-leucyl)-D-phenylalanyl)-L-allothreonyl)-L-asparaginyl)-, upsilon-lactone, (E,Z)-

Registry Numbers

CAS Registry Number

  • 125774-71-2

System Generated Number

  • 0125774712

Structure Descriptors

InChI

1S/C54H68N8O13/c1-7-8-10-17-36-18-13-14-19-37(36)22-25-45(67)60-47-33(5)75-54(74)42(30-63)59-49(69)41(29-44(55)66)58-52(72)46(32(4)64)61-50(70)40(27-34-15-11-9-12-16-34)56-48(68)39(26-31(2)3)57-51(71)43(62(6)53(47)73)28-35-20-23-38(65)24-21-35/h9-25,28,31-33,39-42,46-47,63-65H,7-8,26-27,29-30H2,1-6H3,(H2,55,66)(H,56,68)(H,57,71)(H,58,72)(H,59,69)(H,60,67)(H,61,70)/b17-10+,25-22+,43-28-

InChIKey

BVVWVQZZLUNSNV-OFOFCHQDSA-N

Smiles

c1(ccccc1)C[C@@H]1C(N[C@@H](C(N[C@@H](C(N[C@@H](CO)C(=O)O[C@@H]([C@@H](C(N(\C(=C/c2ccc(cc2)O)C(=O)N[C@@H](C(N1)=O)CC(C)C)C)=O)NC(\C=C\c1c(\C=C\CCC)cccc1)=O)C)=O)CC(N)=O)=O)[C@@H](C)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 250mg/kg (250mg/kg)   United States Patent Document. Vol. #5436140,