EINECS 279-704-7
TL;DR: EINECS 279-704-7 (CAS 81201-81-2) is a chemical compound with molecular formula C27H33NO8 and molecular weight 499.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
Also Known As: EINECS 279-704-7, (16beta)-11beta-Hydroxy-2'-methyl-4'H-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione 21-(3-carboxypropionate), (16beta)-11beta-hydroxy-2'-methyl-4'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione 21-(3-carboxypropionate), (16beta)-21-(3-Carboxy-1-oxopropoxy)-11beta-hydroxy-2 -methylpregnano[17,16-d]oxazole-1,4-diene-3,20-dione, 4-{2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethoxy}-4-oxobutanoic acid
| Molecular Formula | C27H33NO8 |
|---|---|
| Molecular Weight | 499.22 g/mol |
| LogP | 2.4081 |
| Topological Polar Surface Area | 139.56 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 499.2206 |
| Heavy Atoms | 36 |
| Complexity | 1122.8075 |
Chemical Identifiers
| CAS Number | 81201-81-2 |
|---|---|
| SMILES | CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)CCC(=O)O |
Product Overview
EINECS 279-704-7 (CAS 81201-81-2), with molecular formula C27H33NO8 and molecular weight 499.22 g/mol. IUPAC: 4-[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid.
Chemical Property Profile of EINECS 279-704-7
Property Insights of EINECS 279-704-7
The XLogP value of 2.4081 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EINECS 279-704-7. The TPSA of 139.56 Ų falls within the moderate polarity range, balancing permeability and solubility for EINECS 279-704-7. Following Lipinski's Rule of Five, EINECS 279-704-7 has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of EINECS 279-704-7?
The CAS number of EINECS 279-704-7 is 81201-81-2.
What is the molecular formula of EINECS 279-704-7?
The molecular formula of EINECS 279-704-7 is C27H33NO8.
What is the molecular weight of EINECS 279-704-7?
The molecular weight of EINECS 279-704-7 is 499.22 g/mol.
Where can I buy EINECS 279-704-7?
You can request a quote for EINECS 279-704-7 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 279-704-7?
Yes, KEHONG BIO provides custom synthesis services for EINECS 279-704-7 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.