Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-
TL;DR: Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- (CAS 71005-03-3) is a chemical compound with molecular formula C37H52N9O17P3S and molecular weight 1019.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbothioate
Also Known As: Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-, (8beta)-6-Methylergoline-8-carbothioic acid S-ester with coenzyme A
| Molecular Formula | C37H52N9O17P3S |
|---|---|
| Molecular Weight | 1019.24 g/mol |
| LogP | -5.8 |
| Topological Polar Surface Area | 408.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 21 |
| Exact Mass | 1019.24146 |
| Heavy Atoms | 67 |
| Complexity | 1930.0 |
Chemical Identifiers
| CAS Number | 71005-03-3 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O |
| InChIKey | VMOKJGJGRYOYST-UHFFFAOYSA-N |
Product Overview
Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- (CAS 71005-03-3), with molecular formula C37H52N9O17P3S and molecular weight 1019.24 g/mol. IUPAC: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbothioate.
Chemical Property Profile of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-
Property Insights of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-
The XLogP value of -5.8 indicates that Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 408.0 Ų indicates high polarity, suggesting Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- has 10 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-?
The CAS number of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- is 71005-03-3.
What is the molecular formula of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-?
The molecular formula of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- is C37H52N9O17P3S.
What is the molecular weight of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-?
The molecular weight of Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- is 1019.24 g/mol.
Where can I buy Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-?
You can request a quote for Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-?
Yes, KEHONG BIO provides custom synthesis services for Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.