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Linaclotide

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Name

Linaclotide

EINECS N/A
CAS No. 851199-59-2 Density 1.60
PSA 725.71000 LogP -0.59300
Solubility N/A Melting Point N/A
Formula C59H79N15O21S6 Boiling Point 2045.0±65.0 °C(Predicted)
Molecular Weight 1526.76 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 851199-59-2 (Linaclotide) Hazard Symbols N/A
Synonyms

UNII-N0TXR0XR5X;Linaclotide [USAN];

 

Linaclotide Specification

The Linaclotide, with the CAS registry number 851199-59-2, is also known as UNII-N0TXR0XR5X. This chemical's molecular formula is C59H79N15O21S6 and molecular weight is 1526.74. What's more, its classification code is Treatment of irritable bowel syndrome with constipation [IB-C], chronic constipation and other gastrointestinal disorders. Linaclotide is an experimental peptide agonist of guanylate cyclase 2C that is undergoing clinical trials for use in treating abdominal pain in patients with irritable bowel syndrome accompanied by constipation.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O
(2)Isomeric SMILES: C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O
(3)InChI: InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
(4)InChIKey: KXGCNMMJRFDFNR-WDRJZQOASA-N

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