ITURELIX

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 94055UOQ3Y
EPA CompTox DTXSID201033848

Structure

InChI Key QRYFGTULTGLGHU-NBERXCRTSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c2cccnc2)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(Cl)cc4)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@H](C)C(N)=O
InChI
InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,105)(H,91,113)(H,92,102)(H,93,106)(H,94,112)(H,95,108)(H,96,107)(H,97,109)(H,98,110)(H,99,111)/t52-,62+,63-,64+,65+,66-,67-,68-,69+,70+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C82H108Cl1N17O14
Molecular Weight 1589.8
AlogP 12.75
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 46.0
Polar Surface Area 493.81
Heavy Atoms 114.0

Cross References

Resources Reference
CAS NUMBER 112568-12-4
NORMAN SUSDAT
FDA SRS 94055UOQ3Y
CONTENTS