Emethallicin D
TL;DR: Emethallicin D (CAS 126399-02-8) is a chemical compound with molecular formula C34H28N2O8S3 and molecular weight 688.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(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)-
| Molecular Formula | C34H28N2O8S3 |
|---|---|
| Molecular Weight | 688.10 g/mol |
| LogP | 4.3615 |
| Topological Polar Surface Area | 122.68 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 688.10077 |
| Heavy Atoms | 47 |
| Complexity | 1781.4603 |
Chemical Identifiers
| CAS Number | 126399-02-8 |
|---|---|
| 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 |
Product Overview
Emethallicin D (CAS 126399-02-8), with molecular formula C34H28N2O8S3 and molecular weight 688.10 g/mol. IUPAC: [(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.
Chemical Property Profile of Emethallicin D
Property Insights of Emethallicin D
The XLogP value of 4.3615 indicates that Emethallicin D is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.68 Ų falls within the moderate polarity range, balancing permeability and solubility for Emethallicin D. 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
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 688.10 g/mol.
Where can I buy Emethallicin D?
You can request a quote for Emethallicin D directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Emethallicin D?
Yes, KEHONG BIO provides custom synthesis services for Emethallicin D and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.