C42H50N4O4
TL;DR: C42H50N4O4 (CAS 80981-93-7) is a chemical compound with molecular formula C42H50N4O4 and molecular weight 674.38 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 17-ethyl-6-[(15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Also Known As: Ibogamine-18-carboxylic acid, 13-((3alpha)-17-methoxy-17-oxovobasan-3-yl)-, methyl ester
| Molecular Formula | C42H50N4O4 |
|---|---|
| Molecular Weight | 674.38 g/mol |
| LogP | 6.4803 |
| Topological Polar Surface Area | 90.66 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 674.3832 |
| Heavy Atoms | 50 |
| Complexity | 2041.2869 |
Chemical Identifiers
| CAS Number | 80981-93-7 |
|---|---|
| SMILES | CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC |
Product Overview
C42H50N4O4 (CAS 80981-93-7), with molecular formula C42H50N4O4 and molecular weight 674.38 g/mol. IUPAC: methyl 17-ethyl-6-[(15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
Chemical Property Profile of C42H50N4O4
Property Insights of C42H50N4O4
The XLogP value of 6.4803 indicates that C42H50N4O4 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 90.66 Ų falls within the moderate polarity range, balancing permeability and solubility for C42H50N4O4. Following Lipinski's Rule of Five, C42H50N4O4 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C42H50N4O4?
The CAS number of C42H50N4O4 is 80981-93-7.
What is the molecular formula of C42H50N4O4?
The molecular formula of C42H50N4O4 is C42H50N4O4.
What is the molecular weight of C42H50N4O4?
The molecular weight of C42H50N4O4 is 674.38 g/mol.
Where can I buy C42H50N4O4?
You can request a quote for C42H50N4O4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C42H50N4O4?
Yes, KEHONG BIO provides custom synthesis services for C42H50N4O4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.