Emethallicin D
TL;DR: Emethallicin D (CAS 126399-02-8) is a chemical compound with molecular formula C34H28N2O8S3 and molecular weight 688.10077 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[(4S,5S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.01,14.03,12.04,10.015,20]tetracosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
Also Known As: Emethallicin D, [(4S,5S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.01,14.03,12.04,10.015,20]tetracosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate, (5S,5aS)-7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epitrithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl (2R)-hydroxy(phenyl)acetate, 7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epitrithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl hydroxy(phenyl)acetate, Benzeneacetic acid, alpha-hydroxy-, (5S,5aS,7aR,12S,12aS,14aR)-5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epitrithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (alphaR)-
Technical Specifications
| Molecular Formula | C34H28N2O8S3 |
| Molecular Weight | 688.10077 g/mol |
| XLogP | 2.9 |
| Topological Polar Surface Area (TPSA) | 199.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 688.10077 Da |
| Heavy Atoms | 47 |
| Complexity | 1470.0 |
| SMILES | C1C2=CC=CC(C2N3C14C(=O)N5[C@@H]6[C@H](C=COC=C6CC5(C3=O)SSS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8 |
| InChIKey | PKNBNLAMHBXNTK-CQYRBGJRSA-N |
Chemical Property Profile of Emethallicin D
Property Insights of Emethallicin D
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Emethallicin D. The TPSA of 199.0 Ų indicates high polarity, suggesting Emethallicin D may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Emethallicin D has 1 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Emethallicin D?
The CAS number of Emethallicin D is 126399-02-8.
What is the molecular formula of Emethallicin D?
The molecular formula of Emethallicin D is C34H28N2O8S3.
What is the molecular weight of Emethallicin D?
The molecular weight of Emethallicin D is 688.10077 g/mol.
Where can I buy Emethallicin D?
You can request a quote for Emethallicin D directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Emethallicin D?
Yes, CoreyChem provides custom synthesis services for Emethallicin D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.