EDOTREOTIDE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C65H92N14O18S2
Molecular Weight	1421.639
Optical Activity	UNSPECIFIED
Defined Stereocenters	10 / 10
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of EDOTREOTIDE

Structure Search

SMILES

C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CN3CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC3)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@H](CC5=CNC6=C5C=CC=C6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

InChI

InChIKey=RZHKDBRREKOZEW-AAXZNHDCSA-N

InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C65H92N14O18S2
Molecular Weight	1421.639
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	10 / 10
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:26:38 UTC 2023` Edited by `admin` on `Fri Dec 15 16:26:38 UTC 2023`
Record UNII	U194AS08HZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

EDOTREOTIDE

Official Name

English

DOTATOC

Common Name

English

L-CYSTEINAMIDE, N-((4,7,10-TRIS(CARBOXYMETNYL)-1,4,7,10-TETRAAZACYCLODEC-1-YL)ACETYL)-D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPTOPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-, CYCLIC(2->7)-DISULFIDE

Common Name

English

EDOTREOTIDE [USAN]

Common Name

English

N-((4,7,10-TRIS(CARBOXYMETHYL)-1,4,7,10-TETRAAZACYCOLDODEC-1-YL)ACETYL-D-PHENYLALANYL-L-CYSTEINYL-L-TYROSYL-D-TRYPROPHYL-L-LYSYL-L-THREONYL-N-((1R,2R)-2-HYDROXY-1-(HYDROXYMETHYL)PROPYL)-L-CYSTEINAMIDE CYCLIC (2->7)-DISULFIDE

Common Name

English

SMT487

Code

English

SMT-487

Code

English

edotreotide [INN]

Common Name

English

EDOTREOTIDE [MI]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C62799

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

FDA ORPHAN DRUG

160902

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

Code System Code Type Description

CAS

204318-14-9

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

ChEMBL

CHEMBL408350

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

EVMPD

SUB179386

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

SMS_ID

100000164814

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

INN

8032

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

PUBCHEM

158782

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

MERCK INDEX

m4831

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

Merck Index

MESH

C106246

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

FDA UNII

U194AS08HZ

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

EPA CompTox

DTXSID701021591

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

USAN

OO-07

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

NCI_THESAURUS

C2616

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

WIKIPEDIA

EDOTREOTIDE

Created by admin on Fri Dec 15 16:26:38 UTC 2023 , Edited by admin on Fri Dec 15 16:26:38 UTC 2023

PRIMARY

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