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Details

Stereochemistry ABSOLUTE
Molecular Formula C58H66N10O9.C2H4O2
Molecular Weight 1107.2582
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PASIREOTIDE ACETATE

SMILES

CC(O)=O.[H][C@@]12C[C@H](CN1C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(OCC5=CC=CC=C5)C=C4)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC6=CNC7=C6C=CC=C7)NC(=O)[C@@H](NC2=O)C8=CC=CC=C8)OC(=O)NCCN

InChI

InChIKey=WFKFNBBHVLMWQH-QKXVGOHISA-N
InChI=1S/C58H66N10O9.C2H4O2/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;1-2(3)4/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);1H3,(H,3,4)/t43-,46+,47+,48-,49+,50+,51+;/m1./s1

HIDE SMILES / InChI

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C58H66N10O9
Molecular Weight 1047.2062
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 23:33:34 UTC 2023
Edited
by admin
on Thu Jul 06 23:33:34 UTC 2023
Record UNII
662X0VFR9L
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PASIREOTIDE ACETATE
Common Name English
CYCLO((2S)-2-PHENYLGLYCYL-D-TRYPTOPHYL-L-LYSYL-O-(PHENYLMETHYL)-L-TYROSYL-L-PHENYLALANYL-(4R)-4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLYL), MONOACETATE
Systematic Name English
PASIREOTIDE ACETATE SALT [MI]
Common Name English
Code System Code Type Description
SMS_ID
100000183380
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY
EVMPD
SUB197807
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY
MERCK INDEX
M8425
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY Merck Index
PUBCHEM
72205932
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY
FDA UNII
662X0VFR9L
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY
CAS
396091-76-2
Created by admin on Thu Jul 06 23:33:35 UTC 2023 , Edited by admin on Thu Jul 06 23:33:35 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE