PASIREOTIDE ACETATE

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 Search

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	C58H66N10O9
Molecular Weight	1047.2062
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:16:17 UTC 2023` Edited by `admin` on `Sat Dec 16 18:16:17 UTC 2023`
Record UNII	662X0VFR9L
Record Status	`Validated (UNII)`
Record Version

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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