Afeletecan
TL;DR: Afeletecan (CAS 215604-66-3) is a chemical compound with molecular formula C45H49N7O11S and molecular weight 895.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate
Also Known As: Afeletecan, Afeletecan free base, Afeletecan [INN], afeletecanum, Afeletecan hydrochloride
| Molecular Formula | C45H49N7O11S |
|---|---|
| Molecular Weight | 895.32 g/mol |
| LogP | 2.9527 |
| Topological Polar Surface Area | 237.48 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 13 |
| Exact Mass | 895.3211 |
| Heavy Atoms | 64 |
| Complexity | 2639.8982 |
Chemical Identifiers
| CAS Number | 215604-66-3 |
|---|---|
| SMILES | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC6=CN=CN6)NC(=S)NC7=CC=C(C=C7)O[C@@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)OC)O |
Product Overview
Afeletecan (CAS 215604-66-3), with molecular formula C45H49N7O11S and molecular weight 895.32 g/mol. IUPAC: [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] (2S)-2-[[(2S)-2-[[4-[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxyphenyl]carbamothioylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoate.
Chemical Property Profile of Afeletecan
Property Insights of Afeletecan
The XLogP value of 2.9527 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Afeletecan. The TPSA of 237.48 Ų indicates high polarity, suggesting Afeletecan may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Afeletecan has 6 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 Afeletecan?
The CAS number of Afeletecan is 215604-66-3.
What is the molecular formula of Afeletecan?
The molecular formula of Afeletecan is C45H49N7O11S.
What is the molecular weight of Afeletecan?
The molecular weight of Afeletecan is 895.32 g/mol.
Where can I buy Afeletecan?
You can request a quote for Afeletecan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Afeletecan?
Yes, KEHONG BIO provides custom synthesis services for Afeletecan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.