loading...| Preferred Name |
ganirelix |
|
| Synonyms |
orgalutran ganirelix acetate |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_135910 |
|
| charge |
0 |
|
| database_cross_reference |
Drug_Central:1279 CAS:124904-93-4 |
|
| formula |
C80H113ClN18O13 |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
orgalutran ganirelix acetate |
|
| id |
CHEBI:135910 |
|
| in_subset | ||
| inchi |
InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1 |
|
| inchikey |
GJNXBNATEDXMAK-PFLSVRRQSA-N |
|
| label |
ganirelix |
|
| mass |
1570.322 |
|
| monoisotopicmass |
1568.84230 |
|
| notation |
CHEBI:135910 |
|
| prefLabel |
ganirelix |
|
| smiles |
C([C@@H](NC([C@@H](NC([C@H](NC([C@H](CC1=CC=C(C=C1)O)NC([C@@H](NC([C@H](NC([C@@H](CC2=CC=C(C=C2)Cl)NC([C@@H](CC3=CC=4C(C=C3)=CC=CC4)NC(C)=O)=O)=O)CC=5C=CC=NC5)=O)CO)=O)=O)CCCCN=C(NCC)NCC)=O)CC(C)C)=O)CCCCN=C(NCC)NCC)(=O)N6[C@H](C(N[C@@H](C(N)=O)C)=O)CCC6 |
|
| treeView | ||
| subClassOf |