Ecteinascidin 745
TL;DR: Ecteinascidin 745 (CAS 114899-28-4) is a chemical compound with molecular formula C39H43N3O10S and molecular weight 745.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1R,2R,3R,11S,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
Also Known As: ecteinascidin 745
| Molecular Formula | C39H43N3O10S |
|---|---|
| Molecular Weight | 745.27 g/mol |
| LogP | 4.09484 |
| Topological Polar Surface Area | 148.49 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 3 |
| Exact Mass | 745.2669 |
| Heavy Atoms | 53 |
| Complexity | 2091.067 |
Chemical Identifiers
| CAS Number | 114899-28-4 |
|---|---|
| SMILES | CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4C[C@H](C2)N3C)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
Product Overview
Ecteinascidin 745 (CAS 114899-28-4), with molecular formula C39H43N3O10S and molecular weight 745.27 g/mol. IUPAC: [(1R,2R,3R,11S,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate.
Chemical Property Profile of Ecteinascidin 745
Property Insights of Ecteinascidin 745
The XLogP value of 4.09484 indicates that Ecteinascidin 745 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 148.49 Ų indicates high polarity, suggesting Ecteinascidin 745 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ecteinascidin 745 has 3 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ecteinascidin 745?
The CAS number of Ecteinascidin 745 is 114899-28-4.
What is the molecular formula of Ecteinascidin 745?
The molecular formula of Ecteinascidin 745 is C39H43N3O10S.
What is the molecular weight of Ecteinascidin 745?
The molecular weight of Ecteinascidin 745 is 745.27 g/mol.
Where can I buy Ecteinascidin 745?
You can request a quote for Ecteinascidin 745 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ecteinascidin 745?
Yes, KEHONG BIO provides custom synthesis services for Ecteinascidin 745 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.