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Substance Name: Oxodotreotide acetate
RN: 177943-89-4
UNII: 99R86Y6V0M
InChIKey: YHGBTEQKXYHHPW-TWDDAPNHSA-N

Molecular Formula

  • C65-H90-N14-O19-S2.4C2-H4-O2

Molecular Weight

  • 1675.8303
 
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Names and Synonyms

Name of Substance

  • Oxodotreotide acetate

Synonyms

  • DOTA-tate acetate
  • Dotatate acetate
  • L-Threonine, N-((4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl)acetyl)-D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-L-cysteinyl-, cyclic (2->7)-disulfide, acetate (salt)
  • Oxodotreotide acetate
  • UNII-99R86Y6V0M

Registry Numbers

CAS Registry Number

  • 177943-89-4

FDA UNII

  • 99R86Y6V0M

System Generated Number

  • 0177943894

Structure Descriptors

InChI

1S/C65H90N14O19S2.4C2H4O2/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;4*1-2(3)4/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);4*1H3,(H,3,4)/t38-,39-,46+,47-,48+,49-,50+,51+,56+,57+;;;;/m1..../s1

InChIKey

YHGBTEQKXYHHPW-TWDDAPNHSA-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.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O