TRIPTORELIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9081Y98W2V
EPA CompTox DTXSID2048375

Structure

InChI Key VXKHXGOKWPXYNA-UHFFFAOYSA-N
Smiles CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O
InChI
InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H82N18O13
Molecular Weight 1310.63
AlogP 6.53
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 33.0
Polar Surface Area 520.32
Heavy Atoms 95.0

Cross References

Resources Reference
CAS NUMBER 57773-63-4
NORMAN SUSDAT
FDA SRS 9081Y98W2V
PubChem 25077179
ChemSpider 11380138.0
CONTENTS