Thiocillin
TL;DR: Thiocillin (CAS 4414-51-1) is a chemical compound with molecular formula C49H51N13O8S6 and molecular weight 1141.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[(12S,19R,26Z,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-12,19-di(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
Also Known As: Thiocillin, Ser-Cys-Thr-Thr-Cys-Val-Cys-Thr-Cys-Ser-Cys-Cys-Thr-Thr, (E,2S,3R,4R)-2-amino-3-hydroxy-4-methyl-oct-6-enoic acid, 2-[2-[(12S,19R,26Z,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-12,19-di(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide, sodium;(2R,5S,6S)-6-[[(E)-3-(2-chlorophenyl)-2-methylsulfanylprop-2-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
| Molecular Formula | C49H51N13O8S6 |
|---|---|
| Molecular Weight | 1141.23 g/mol |
| LogP | 6.8432 |
| Topological Polar Surface Area | 305.29 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 10 |
| Exact Mass | 1141.2308 |
| Heavy Atoms | 76 |
| Complexity | 3380.6978 |
Chemical Identifiers
| CAS Number | 4414-51-1 |
|---|---|
| SMILES | C/C=C\1/C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C\C)/C(=O)NC[C@H](C)O)C8=NC(=CS8)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)C(C)C |
Product Overview
Thiocillin (CAS 4414-51-1), with molecular formula C49H51N13O8S6 and molecular weight 1141.23 g/mol. IUPAC: 2-[2-[(12S,19R,26Z,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-14,21,28,31-tetraoxo-12,19-di(propan-2-yl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.
Chemical Property Profile of Thiocillin
Property Insights of Thiocillin
The XLogP value of 6.8432 indicates that Thiocillin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 305.29 Ų indicates high polarity, suggesting Thiocillin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiocillin has 8 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiocillin?
The CAS number of Thiocillin is 4414-51-1.
What is the molecular formula of Thiocillin?
The molecular formula of Thiocillin is C49H51N13O8S6.
What is the molecular weight of Thiocillin?
The molecular weight of Thiocillin is 1141.23 g/mol.
Where can I buy Thiocillin?
You can request a quote for Thiocillin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocillin?
Yes, KEHONG BIO provides custom synthesis services for Thiocillin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.