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Substance Name: Monoiodoapamin
RN: 70592-40-4
InChIKey: DODMQOBVCSXRMU-WWRYCIACSA-N

Molecular Formula

  • C79-H130-I-N31-O24-S4

Molecular Weight

  • 2158.2904
 
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Names and Synonyms

Name of Substance

  • Monoiodoapamin

Synonym

  • Iodoapamin

Systematic Name

  • Apamin, 18-(iodo-125I-L-histidinamide)-

Registry Numbers

CAS Registry Number

  • 70592-40-4

System Generated Number

  • 0070592404

Structure Descriptors

InChI

1S/C79H134IN31O24S4/c1-35(2)26-48(103-61(119)37(4)95-76(134)59(39(6)112)109-68(126)47(18-21-58(116)117)102-75(133)54-15-11-25-111(54)77(135)38(5)96-63(121)42(12-7-8-22-81)99-72(130)53(33-139)108-70(128)50(28-57(85)115)104-62(120)41(82)30-136)69(127)107-51(31-137)71(129)94-36(3)60(118)97-43(13-9-23-91-78(86)87)64(122)98-44(14-10-24-92-79(88)89)65(123)106-52(32-138)73(131)101-45(16-19-55(83)113)66(124)100-46(17-20-56(84)114)67(125)105-49(74(132)110-80)27-40-29-90-34-93-40/h29,34-39,41-54,59,112,136-139H,7-28,30-33,81-82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,90,93)(H,94,129)(H,95,134)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,133)(H,103,119)(H,104,120)(H,105,125)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,110,132)(H,116,117)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1/i80+1

InChIKey

DODMQOBVCSXRMU-WWRYCIACSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[128I]