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Substance Name: Dotatate
RN: 177943-88-3
UNII: MRL3739G66
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N

Molecular Weight

  • 1435.637
 
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Names and Synonyms

Name of Substance

  • Dotatate

Synonyms

  • DOTA-octreotate
  • UNII-MRL3739G66

Registry Numbers

CAS Registry Number

  • 177943-88-3

FDA UNII

  • MRL3739G66

System Generated Number

  • 0177943883

Structure Descriptors

InChI

InChI=1S/C65H90N14O19S2/c1-38(80)56-64(96)73-51(63(95)75-57(39(2)81)65(97)98)37-100-99-36-50(72-59(91)47(28-40-10-4-3-5-11-40)68-52(83)32-76-20-22-77(33-53(84)85)24-26-79(35-55(88)89)27-25-78(23-21-76)34-54(86)87)62(94)70-48(29-41-15-17-43(82)18-16-41)60(92)71-49(30-42-31-67-45-13-7-6-12-44(42)45)61(93)69-46(58(90)74-56)14-8-9-19-66/h3-7,10-13,15-18,31,38-39,46-51,56-57,67,80-82H,8-9,14,19-30,32-37,66H2,1-2H3,(H,68,83)(H,69,93)(H,70,94)(H,71,92)(H,72,91)(H,73,96)(H,74,90)(H,75,95)(H,84,85)(H,86,87)(H,88,89)(H,97,98)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+/m1/s1

InChIKey

QVFLVLMYXXNJDT-CSBVGUNJSA-N

Smiles

C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O