Macrospegatrine
TL;DR: Macrospegatrine (CAS 113728-54-4) is a chemical compound with molecular formula C40H45N4O3+ and molecular weight 629.3492 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
Also Known As: Macrospegatrine, [(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol, 18-Normacralstonidinium, 1,1',4-tridemethyl-4',21-dimethyl-17-methylene-, (4'alpha,15beta,16beta,21beta)-, AcetaMide,2-aMino-N-(4-Methyl-2-oxo-2H-1-benzopyran-7-yl)-,hydrobroMide
Technical Specifications
| Molecular Formula | C40H45N4O3+ |
| Molecular Weight | 629.3492 g/mol |
| XLogP | 5.0 |
| Topological Polar Surface Area (TPSA) | 82.3 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 629.3492 Da |
| Heavy Atoms | 47 |
| Complexity | 1350.0 |
| SMILES | C/C=C/1\C[N+]2(C3CC1C(C2CC4=C3NC5=C4C6=C(C=C5)OC7C(C6C)C8CC9C1=C(CC(C8C(=C)O7)N9)C2=CC=CC=C2N1)CO)C |
| InChIKey | PYPRVISVQWHLLM-DENHBWNVSA-N |
Chemical Property Profile of Macrospegatrine
Property Insights of Macrospegatrine
The XLogP value of 5.0 indicates that Macrospegatrine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Macrospegatrine. Following Lipinski's Rule of Five, Macrospegatrine has 4 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Macrospegatrine?
The CAS number of Macrospegatrine is 113728-54-4.
What is the molecular formula of Macrospegatrine?
The molecular formula of Macrospegatrine is C40H45N4O3+.
What is the molecular weight of Macrospegatrine?
The molecular weight of Macrospegatrine is 629.3492 g/mol.
Where can I buy Macrospegatrine?
You can request a quote for Macrospegatrine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Macrospegatrine?
Yes, CoreyChem provides custom synthesis services for Macrospegatrine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.