Home > Products > Screening Compounds P31130 > Octreotide

Octreotide

Catalog Number: EVT-242340

CAS Number: 79517-01-4

Molecular Formula: C49H66N10O10S2

Molecular Weight: 1019.2 g/mol

The product is for non-human research only. Not for therapeutic or veterinary use.

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Product Introduction

Description

Octreotide is a synthetic peptide analog of somatostatin, a hormone that regulates the secretion of various hormones in the body. Octreotide is used in the treatment of various medical conditions, including acromegaly, carcinoid syndrome, and gastroenteropancreatic neuroendocrine tumors. It is also used in scientific research for its potential therapeutic and environmental applications.

Properties

CAS Number

79517-01-4

Product Name

Octreotide

IUPAC Name

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Molecular Formula

C49H66N10O10S2

Molecular Weight

1019.2 g/mol

InChI

InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

InChI Key

DEQANNDTNATYII-OULOTJBUSA-N

SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

Synonyms

Compound 201 995
Compound 201-995
Compound 201995
Octreotide
Octreotide Acetate
Octreotide Acetate Salt
SAN 201 995
SAN 201-995
SAN 201995
Sandostatin
Sandostatine
Sandoz 201 995
Sandoz 201-995
Sandoz 201995
SM 201 995
SM 201-995
SM 201995
SMS 201 995
SMS 201-995
SMS 201995

Canonical SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O.CC(=O)O.CC(=O)O

Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O.CC(=O)O

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