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CAS No.: | 851199-59-2 |
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Name: | Linaclotide |
Molecular Structure: | |
Formula: | C59H79N15O21S6 |
Molecular Weight: | 1526.76 |
Synonyms: | UNII-N0TXR0XR5X;Linaclotide [USAN]; |
Density: | 1.60 |
Boiling Point: | 2045.0±65.0 °C(Predicted) |
PSA: | 725.71000 |
LogP: | -0.59300 |
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