DEGARELIX ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C82H103ClN18O16.C2H4O2.H2O
Molecular Weight	1710.326
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.CC(O)=O.[H][C@]1(CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(NC(N)=O)C=C2)NC(=O)[C@H](CC3=CC=C(NC(=O)[C@@H]4CC(=O)NC(=O)N4)C=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(Cl)C=C6)NC(=O)[C@@H](CC7=CC=C8C=CC=CC8=C7)NC(C)=O)C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=QMBXFMRFTMPFEY-YECCWIQASA-N

InChI=1S/C82H103ClN18O16.C2H4O2.H2O/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4;/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4);1H2/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;;/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	C82H103ClN18O16
Molecular Weight	1632.259
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	H2O
Molecular Weight	18.0153
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 `Fri Dec 15 16:17:36 UTC 2023` Edited by `admin` on `Fri Dec 15 16:17:36 UTC 2023`
Record UNII	I18S89P20R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DEGARELIX ACETATE

Official Name

English

DEGARELIX ACETATE [USAN]

Common Name

English

FIRMAGON

Brand Name

English

DEGARELIX (AS ACETATE)

Common Name

English

Degarelix acetate [WHO-DD]

Common Name

English

N-ACETYL-3-(NAPHTHALEN-2-YL)-D-ALANYL-4-CHLORO-D-PHENYLALANYL-3-(PYRIDIN-3-YL)-D-ALANYL-L-SERYL-4-((((4S)-2,6-DIOXOHEXAHYDROPYRIMIDIN-4-YL)CARBONYL)AMINO)-L-PHENYLALANYL-4-(CARBAMOYLAMINO)-D-PHENYLALANYL-L-LEUCYL-N6-(1-METHYLETHYL)-L-LYSYL-L-PROLYL-D-ALA

Systematic Name

English

FE-200486

Code

English

DEGARELIX ACETATE [ORANGE BOOK]

Common Name

English

FE200486

Code

English

DEGARELIX ACETATE [MART.]

Common Name

English

DEGARELIX ACETATE HYDRATE [MI]

Common Name

English

DEGARELIX ACETATE HYDRATE

Common Name

English

Classification Tree Code System Code

EMA ASSESSMENT REPORTS

FIRMAGON (AUTHORIZED: PROSTATIC, NEOPLASMS)