3-乙酰乌头碱氢溴酸盐
TL;DR: 3-乙酰乌头碱氢溴酸盐 (CAS 78600-25-6) is a chemical compound with molecular formula C36H50BrNO12 and molecular weight 767.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-乙酰乌头碱氢溴酸盐
[(2R,3R,5R,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate bromide
Also Known As: 3-Acetylaconitine, hydrobromide, ACONITINE, 3-ACETYL-, HYDROBROMIDE, (2R,3R,5R,8R,10R,17S)-8,14-BIS(ACETYLOXY)-4-(BENZOYLOXY)-11-ETHYL-5,7-DIHYDROXY-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECAN-11-IUM BROMIDE
| Molecular Formula | C36H50BrNO12 |
|---|---|
| Molecular Weight | 767.25 g/mol |
| LogP | -3.19 |
| Topological Polar Surface Area | 161.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Exact Mass | 767.25165 |
| Heavy Atoms | 50 |
| Complexity | 1320.0 |
Chemical Identifiers
| CAS Number | 78600-25-6 |
|---|---|
| SMILES | CC[NH+]1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2OC(=O)C)OC)OC)COC.[Br-] |
| InChIKey | SPAMTIDCTYPTMV-MZJISZQOSA-N |
Product Overview
3-乙酰乌头碱氢溴酸盐 (CAS 78600-25-6), with molecular formula C36H50BrNO12 and molecular weight 767.25 g/mol. IUPAC: [(2R,3R,5R,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate bromide.
Chemical Property Profile of 3-乙酰乌头碱氢溴酸盐
Property Insights of 3-乙酰乌头碱氢溴酸盐
The XLogP value of -3.19 indicates that 3-乙酰乌头碱氢溴酸盐 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 161.0 Ų indicates high polarity, suggesting 3-乙酰乌头碱氢溴酸盐 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-乙酰乌头碱氢溴酸盐 has 3 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-乙酰乌头碱氢溴酸盐?
The CAS number of 3-乙酰乌头碱氢溴酸盐 is 78600-25-6.
What is the molecular formula of 3-乙酰乌头碱氢溴酸盐?
The molecular formula of 3-乙酰乌头碱氢溴酸盐 is C36H50BrNO12.
What is the molecular weight of 3-乙酰乌头碱氢溴酸盐?
The molecular weight of 3-乙酰乌头碱氢溴酸盐 is 767.25 g/mol.
Where can I buy 3-乙酰乌头碱氢溴酸盐?
You can request a quote for 3-乙酰乌头碱氢溴酸盐 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-乙酰乌头碱氢溴酸盐?
Yes, KEHONG BIO provides custom synthesis services for 3-乙酰乌头碱氢溴酸盐 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.