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Substance Name: Cyclotheonamide B
RN: 129033-05-2
UNII: SJ7RXV4I9W
InChIKey: KVILZKPCTDRTNA-XRBZIDJVSA-N

Molecular Formula

  • C37-H47-N9-O8

Molecular Weight

  • 745.8333
 
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Names and Synonyms

Name of Substance

  • Cyclotheonamide B

Synonyms

  • Cyclo((2S)-2-(acetylamino)-beta-alanyl-L-prolyl-(3S)-3-amino-6-((aminoiminomethyl)amino)-2-oxohexanoyl-D-phenylalanyl-(2E,4S)-4-amino-5-(4-hydroxyphenyl)-2-pentenoyl)
  • Cyclotheonamide B
  • Cyclotheonamide B [MI]
  • UNII-SJ7RXV4I9W

Registry Numbers

CAS Registry Number

  • 129033-05-2

FDA UNII

  • SJ7RXV4I9W

System Generated Number

  • 0129033052

Structure Descriptors

InChI

1S/C37H47N9O8/c1-22(47)42-29-21-41-31(49)16-13-25(19-24-11-14-26(48)15-12-24)43-33(51)28(20-23-7-3-2-4-8-23)45-35(53)32(50)27(9-5-17-40-37(38)39)44-34(52)30-10-6-18-46(30)36(29)54/h2-4,7-8,11-16,25,27-30,48H,5-6,9-10,17-21H2,1H3,(H,41,49)(H,42,47)(H,43,51)(H,44,52)(H,45,53)(H4,38,39,40)/b16-13+/t25-,27+,28-,29+,30+/m1/s1

InChIKey

KVILZKPCTDRTNA-XRBZIDJVSA-N

Smiles

CC(=O)N[C@H]1CNC(=O)/C=C/[C@@H](NC(=O)[C@H](NC(=O)C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)CCCNC(=N)N)Cc3ccccc3)Cc4ccc(cc4)O