GANIRELIX

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IX503L9WN0
EPA CompTox DTXSID401027283

Structure

InChI Key GJNXBNATEDXMAK-RXXWGPEVSA-N
Smiles CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)C(Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N6CCCC6C(=O)N[C@H](C)C(N)=O;CCNC(NCC)=NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)C(Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N6CCCC6C(=O)N[C@H](C)C(N)=O.CC(O)=O.CC(O)=O
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C80H113Cl1N18O13
Molecular Weight 1568.84
AlogP 10.89
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 44.0
Polar Surface Area 483.89
Heavy Atoms 112.0

Cross References

Resources Reference
CAS NUMBER 124904-93-4
NORMAN SUSDAT
FDA SRS IX503L9WN0
CONTENTS