二氢麦角辛甲磺酸盐
TL;DR: 二氢麦角辛甲磺酸盐 (CAS 65222-90-4) is a chemical compound with molecular formula C31H43N5O8S and molecular weight 645.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
二氢麦角辛甲磺酸盐
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-tert-butyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid
Also Known As: Dihydroergosine methanesulfonate, 1,2-Benzenedicarboxylic acid, 4-sulfo-, monoammonium salt, (5'alpha,10alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha,10alpha)-, monomethanesulfonate (salt), N-(5-tert-Butyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-6-methylergoline-8-carboximidic acid--methanesulfonic acid (1/1)
| Molecular Formula | C31H43N5O8S |
|---|---|
| Molecular Weight | 645.28 g/mol |
| LogP | 1.3885 |
| Topological Polar Surface Area | 181.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 645.28326 |
| Heavy Atoms | 45 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 65222-90-4 |
|---|---|
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)C(C)(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C.CS(=O)(=O)O |
| InChIKey | LYPVDKQGHSATJD-IDUXSTTMSA-N |
Product Overview
二氢麦角辛甲磺酸盐 (CAS 65222-90-4), with molecular formula C31H43N5O8S and molecular weight 645.28 g/mol. IUPAC: (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-tert-butyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid.
Chemical Property Profile of 二氢麦角辛甲磺酸盐
Property Insights of 二氢麦角辛甲磺酸盐
The XLogP value of 1.3885 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 二氢麦角辛甲磺酸盐. The TPSA of 181.0 Ų indicates high polarity, suggesting 二氢麦角辛甲磺酸盐 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 二氢麦角辛甲磺酸盐 has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 二氢麦角辛甲磺酸盐?
The CAS number of 二氢麦角辛甲磺酸盐 is 65222-90-4.
What is the molecular formula of 二氢麦角辛甲磺酸盐?
The molecular formula of 二氢麦角辛甲磺酸盐 is C31H43N5O8S.
What is the molecular weight of 二氢麦角辛甲磺酸盐?
The molecular weight of 二氢麦角辛甲磺酸盐 is 645.28 g/mol.
Where can I buy 二氢麦角辛甲磺酸盐?
You can request a quote for 二氢麦角辛甲磺酸盐 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 二氢麦角辛甲磺酸盐?
Yes, KEHONG BIO provides custom synthesis services for 二氢麦角辛甲磺酸盐 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.