ZOPTARELIN DOXORUBICIN ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C91H117N19O26.3C2H4O2
Molecular Weight	2073.1703
Optical Activity	UNSPECIFIED
Defined Stereocenters	15 / 15
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ZOPTARELIN DOXORUBICIN ACETATE

Structure Search

SMILES

CC(O)=O.CC(O)=O.CC(O)=O.[H][C@@]1(C[C@H](N)[C@H](O)[C@H](C)O1)O[C@H]2C[C@@](O)(CC3=C2C(O)=C4C(=O)C5=C(OC)C=CC=C5C(=O)C4=C3O)C(=O)COC(=O)CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CC6=CC=C(O)C=C6)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CNC8=CC=CC=C78)NC(=O)[C@H](CC9=CN=CN9)NC(=O)[C@@H]%10CCC(=O)N%10)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N%11CCC[C@H]%11C(=O)NCC(N)=O

InChI

InChIKey=XBNFJFHLGRBGTL-KICSVHBJSA-N

InChI=1S/C91H117N19O26.3C2H4O2/c1-44(2)31-58(83(125)104-57(17-11-29-98-90(94)95)89(131)110-30-12-18-63(110)88(130)100-40-67(93)114)105-81(123)55(16-7-8-28-97-68(115)20-10-21-70(117)134-42-66(113)91(132)36-52-73(65(37-91)136-71-35-53(92)76(118)45(3)135-71)80(122)75-74(78(52)120)77(119)51-14-9-19-64(133-4)72(51)79(75)121)103-84(126)59(32-46-22-24-49(112)25-23-46)106-87(129)62(41-111)109-85(127)60(33-47-38-99-54-15-6-5-13-50(47)54)107-86(128)61(34-48-39-96-43-101-48)108-82(124)56-26-27-69(116)102-56;3*1-2(3)4/h5-6,9,13-15,19,22-25,38-39,43-45,53,55-63,65,71,76,99,111-112,118,120,122,132H,7-8,10-12,16-18,20-21,26-37,40-42,92H2,1-4H3,(H2,93,114)(H,96,101)(H,97,115)(H,100,130)(H,102,116)(H,103,126)(H,104,125)(H,105,123)(H,106,129)(H,107,128)(H,108,124)(H,109,127)(H4,94,95,98);3*1H3,(H,3,4)/t45-,53-,55+,56-,57-,58-,59-,60-,61-,62-,63-,65-,71-,76+,91-;;;/m0.../s1

HIDE SMILES / InChI

Molecular Formula	C91H117N19O26
Molecular Weight	1893.0144
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	15 / 15
E/Z Centers	6
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 11:24:52 UTC 2023` Edited by `admin` on `Sat Dec 16 11:24:52 UTC 2023`
Record UNII	4IA03SIO30
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ZOPTARELIN DOXORUBICIN ACETATE

Official Name

English

(6-D-LYSINE)HUMAN GONADOLIBERIN-1 (LHRH) AND DOXORUBICIN COVALENTLY LINKED TOGETHER WITH GLUTARIC ACID: 5-OXO-L-PROLYL-L-HISTIDYL-L-TRYPTOPHYL-L-SERYL-L-TYROSYL-N6-(5-(2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-2,5,12-TRIHYDR

Systematic Name

English

ZEN-008

Code

English

AEZS-108

Code

English

LUTEINIZING HORMONE-RELEASING FACTOR (SWINE), 6-(N6-(5-(2-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL)-2-OXOETHOXY)-1,5-DIOXOPENTYL)-D-LYSINE)-, ACETATE

Systematic Name

English

ZOPTARELIN DOXORUBICIN ACETATE [USAN]

Common Name

English

AN-152

Code

English

D-81858

Code

English

Classification Tree Code System Code

FDA ORPHAN DRUG

304410