U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C64H82N18O13.C23H16O6
Molecular Weight 1699.8182
Optical Activity UNSPECIFIED
Defined Stereocenters 9 / 9
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [TRIPTORELIN PAMOATE]

SMILES

OC(=O)C1=CC2=CC=CC=C2C(CC3=C(O)C(=CC4=CC=CC=C34)C(O)=O)=C1O.CC(C)C[C@H](NC(=O)[C@@H](CC5=CNC6=C5C=CC=C6)NC(=O)[C@H](CC7=CC=C(O)C=C7)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CNC9=C8C=CC=C9)NC(=O)[C@H](CC%10=CNC=N%10)NC(=O)[C@@H]%11CCC(=O)N%11)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N%12CCC[C@H]%12C(=O)NCC(N)=O

InChI

InChIKey=ZBVJFYPGLGEMIN-OYLNGHKZSA-N
InChI=1S/C64H82N18O13.C23H16O6/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;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/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);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1

HIDE SMILES / InChI

Approval Year