LHRH, AC-2-NAL(1)-4-CL-PHE(2)-TRP(3)-SER(RHA)(6)-AZGLYNH2(10)-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key UBJQGMTUZITZCE-QDKKYJHVSA-N
Smiles CC(C)C[C@H](NC(=O)[C@H](N)CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2CCC(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)[C@]2(C(=O)NNC(N)=O)C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc6c[nH]c7ccccc67)NC(=O)[C@H](N)Cc8ccc(Cl)cc8
InChI
InChI=1S/C74H95ClN16O18/c1-37(2)28-56(86-65(101)51(77)36-108-70-62(98)61(97)59(95)38(3)109-70)66(102)84-53(14-9-26-81-72(78)79)69(105)91-27-25-49(60(96)54(83-39(4)93)32-42-15-20-43-10-5-6-11-44(43)29-42)74(91,71(106)89-90-73(80)107)63(99)55(31-41-18-23-47(94)24-19-41)85-68(104)58(35-92)88-67(103)57(33-45-34-82-52-13-8-7-12-48(45)52)87-64(100)50(76)30-40-16-21-46(75)22-17-40/h5-8,10-13,15-24,29,34,37-38,49-51,53-59,61-62,70,82,92,94-95,97-98H,9,14,25-28,30-33,35-36,76-77H2,1-4H3,(H,83,93)(H,84,102)(H,85,104)(H,86,101)(H,87,100)(H,88,103)(H,89,106)(H4,78,79,81)(H3,80,90,107)/t38-,49?,50+,51+,53-,54+,55-,56-,57+,58-,59-,61+,62+,70+,74+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C74H95Cl1N16O18
Molecular Weight 1530.67
AlogP 4.4
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 21.0
Number of Rotational Bond 36.0
Polar Surface Area 588.03
Heavy Atoms 109.0

Cross References

Resources Reference
CAS NUMBER 127932-90-5
NORMAN SUSDAT
CONTENTS