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Octreotide(CAS No. 79517-01-4)

Octreotide C49H66N10O10S2 (cas 79517-01-4) Molecular Structure

79517-01-4 Structure

Identification and Related Records

【Name】
Octreotide
【CAS Registry number】
79517-01-4
【Synonyms】
L-Cysteinamide,D-phenylalanyl-L-cysteinyl-Lphenylalanyl- D-tryptophyl-L-lysyl-Lthreonyl- N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl) propyl]-,cyclic (2f7)-disulfide,acetate (salt)
Sandostatin (TN)
Octreotide acetate (JAN)
Sandostatin LAR
acetic acid
10-(4-aminobutyl)-19-[(2-amino-3-phenyl-propanoyl)amino]-16-benzyl-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Sandostatin
SMS 201-995
【Molecular Formula】
C49H66N10O10S2 (Products with the same molecular formula)
【Molecular Weight】
1019.23934
【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)
【InChIKey】
DEQANNDTNATYII-UHFFFAOYSA-N
【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
【MOL File】
79517-01-4.mol

Chemical and Physical Properties

【Appearance】
Colourless to off-white lyophilised solid
【Density】
1.395 g/cm3
【Melting Point】
153-156°C
【Boiling Point】
1447.228 °C at 760 mmHg
【Flash Point】
829.053 °C
【Water】
soluble
【Solubilities】
soluble
【Storage temp】
−20°C
【Computed Properties】
Molecular Weight:1019.23934 [g/mol]
Molecular Formula:C49H66N10O10S2
XLogP3-AA:1
H-Bond Donor:13
H-Bond Acceptor:14
Rotatable Bond Count:17
Tautomer Count:972
Exact Mass:1018.44048
MonoIsotopic Mass:1018.44048
Topological Polar Surface Area:383
Heavy Atom Count:71
Formal Charge:0
Complexity:1740
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:10
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Safety】

A poison by subcutaneous and intravenous routes. Human systemic effects: changes in structure or function of endocrine pancreas, liver function tests impaired. When heated to decomposition it emits toxic vapors of NOx and SOx.
WGK Germany: 3

【Specification】

Colourless to off-white lyophilised solid
usageEng:Octapeptide analog of Somatostatin. A gastric antisecretory agent. Used in treatment of acromegaly

Use and Manufacturing

【Usage】
Octapeptide analog of Somatostatin. A gastric antisecretory agent. Used in treatment of acromegaly

Biomedical Effects and Toxicity

【Pharmacological Action】
- Antineoplastic agents that are used to treat hormone-sensitive tumors. Hormone-sensitive tumors may be hormone-dependent, hormone-responsive, or both. A hormone-dependent tumor regresses on removal of the hormonal stimulus, by surgery or pharmacological block. Hormone-responsive tumors may regress when pharmacologic amounts of hormones are administered regardless of whether previous signs of hormone sensitivity were observed. The major hormone-responsive cancers include carcinomas of the breast, prostate, and endometrium; lymphomas; and certain leukemias. (From AMA Drug Evaluations Annual 1994, p2079)
- Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion.
【Therapeutic Uses】
Octapeptide analog of Somatostatin. A gastric antisecretory agent. Used in treatment of acromegaly

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