C42-H50-N4-O4
TL;DR: C42-H50-N4-O4 (CAS 80981-95-9) 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-5-[(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, 14-((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 | 80981-95-9 |
|---|---|
| SMILES | CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC=C5C6CC\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC |
Product Overview
C42-H50-N4-O4 (CAS 80981-95-9), with molecular formula C42H50N4O4 and molecular weight 674.38 g/mol. IUPAC: methyl 17-ethyl-5-[(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 C42-H50-N4-O4
Property Insights of C42-H50-N4-O4
The XLogP value of 6.4803 indicates that C42-H50-N4-O4 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 C42-H50-N4-O4. Following Lipinski's Rule of Five, C42-H50-N4-O4 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 C42-H50-N4-O4?
The CAS number of C42-H50-N4-O4 is 80981-95-9.
What is the molecular formula of C42-H50-N4-O4?
The molecular formula of C42-H50-N4-O4 is C42H50N4O4.
What is the molecular weight of C42-H50-N4-O4?
The molecular weight of C42-H50-N4-O4 is 674.38 g/mol.
Where can I buy C42-H50-N4-O4?
You can request a quote for C42-H50-N4-O4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C42-H50-N4-O4?
Yes, KEHONG BIO provides custom synthesis services for C42-H50-N4-O4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.