Calicheamicin
TL;DR: Calicheamicin (CAS 108212-75-5) is a chemical compound with molecular formula C55H74IN3O21S4 and molecular weight 1367.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Also Known As: Calicheamicin, Calicheamicin ??, Calicheamicin gamma1I, calicheamicin gamma(1)I, S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
| Molecular Formula | C55H74IN3O21S4 |
|---|---|
| Molecular Weight | 1367.27 g/mol |
| LogP | 3.19682 |
| Topological Polar Surface Area | 308.44 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 22 |
| Exact Mass | 1367.2743 |
| Heavy Atoms | 84 |
| Complexity | 2712.918 |
Chemical Identifiers
| CAS Number | 108212-75-5 |
|---|---|
| SMILES | CCNC1COC(CC1OC)OC2C(C(C(OC2OC3C#CC=CC#CC4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)I)C)O)O |
Product Overview
Calicheamicin (CAS 108212-75-5), with molecular formula C55H74IN3O21S4 and molecular weight 1367.27 g/mol. IUPAC: S-[6-[[5-[5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
Chemical Property Profile of Calicheamicin
Property Insights of Calicheamicin
The XLogP value of 3.19682 indicates that Calicheamicin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 308.44 Ų indicates high polarity, suggesting Calicheamicin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calicheamicin has 8 hydrogen bond donor(s) and 27 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calicheamicin?
The CAS number of Calicheamicin is 108212-75-5.
What is the molecular formula of Calicheamicin?
The molecular formula of Calicheamicin is C55H74IN3O21S4.
What is the molecular weight of Calicheamicin?
The molecular weight of Calicheamicin is 1367.27 g/mol.
Where can I buy Calicheamicin?
You can request a quote for Calicheamicin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calicheamicin?
Yes, KEHONG BIO provides custom synthesis services for Calicheamicin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.