Dispegatrine
TL;DR: Dispegatrine (CAS 102488-56-2) is a chemical compound with molecular formula C40H48N4O4+2 and molecular weight 648.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
15-ethylidene-8-[15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Also Known As: Dispegatrine, 10,10a(2),17,17a(2)-Tetrahydroxy-4,4a(2)-dimethyl-9,9a(2)-bisarpaganium, 9-(10,17-Dihydroxy-4-methylsarpagan-4-ium-9-yl)-10,17-dihydroxy-4-methylsarpagan-4-ium, (15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
| Molecular Formula | C40H48N4O4+2 |
|---|---|
| Molecular Weight | 648.37 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 648.36755 |
| Heavy Atoms | 48 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 102488-56-2 |
|---|---|
| SMILES | CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C(=C(C=C5)O)C6=C(C=CC7=C6C8=C(N7)C9CC1C(C(C8)[N+]9(CC1=CC)C)CO)O)CO)C |
| InChIKey | ZYQNRMXWHKJVLH-UHFFFAOYSA-P |
Product Overview
Dispegatrine (CAS 102488-56-2), with molecular formula C40H48N4O4+2 and molecular weight 648.37 g/mol. IUPAC: 15-ethylidene-8-[15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol.
Chemical Property Profile of Dispegatrine
Property Insights of Dispegatrine
The XLogP value of 3.2 indicates that Dispegatrine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Dispegatrine. Following Lipinski's Rule of Five, Dispegatrine has 6 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dispegatrine?
The CAS number of Dispegatrine is 102488-56-2.
What is the molecular formula of Dispegatrine?
The molecular formula of Dispegatrine is C40H48N4O4+2.
What is the molecular weight of Dispegatrine?
The molecular weight of Dispegatrine is 648.37 g/mol.
Where can I buy Dispegatrine?
You can request a quote for Dispegatrine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dispegatrine?
Yes, KEHONG BIO provides custom synthesis services for Dispegatrine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.