ABARELIX

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W486SJ5824
EPA CompTox DTXSID20171443

Structure

InChI Key AIWRTTMUVOZGPW-UHFFFAOYSA-N
Smiles CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(Cc1ccc(O)cc1)N(C)C(=O)C(CO)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc2ccccc2c1)NC(C)=O)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O
InChI
InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)

Physicochemical Descriptors

Property Name Value
Molecular Formula C72H95Cl1N14O14
Molecular Weight 1414.68
AlogP 9.99
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 38.0
Polar Surface Area 454.88
Heavy Atoms 101.0

Cross References

Resources Reference
CAS NUMBER 183552-38-7
NORMAN SUSDAT
FDA SRS W486SJ5824
PubChem 16131215
ChemSpider 10482301.0
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