Calicheamicin epsilon
TL;DR: Calicheamicin epsilon (CAS 128050-91-9) is a chemical compound with molecular formula C54H74IN3O21S2 and molecular weight 1291.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(9R,14S)-9-hydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-2-yl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Also Known As: Clm epsilon, Calicheamicin epsilon, Calicheamicin epsilon-I, Benzenecarbothioic acid, 4-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methyl-, 4''-ester with methyl (9-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-4,9-dihydro-4-hydroxy-11-oxo-2H-4,9a-propanonaphtho(2,3-b)thien-10-yl)carbamate, (4R-(4alpha,9beta,9abeta,10S*))-, S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(9R,14R)-9-hydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-2-yl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
| Molecular Formula | C54H74IN3O21S2 |
|---|---|
| Molecular Weight | 1291.33 g/mol |
| LogP | 2.40372 |
| Topological Polar Surface Area | 308.44 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 25 |
| Rotatable Bonds | 18 |
| Exact Mass | 1291.3301 |
| Heavy Atoms | 81 |
| Complexity | 2633.543 |
Chemical Identifiers
| CAS Number | 128050-91-9 |
|---|---|
| SMILES | CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3C4=CC=CC=C4[C@@]5(CC(=O)[C@@H](C36C5=CCS6)NC(=O)OC)O)C)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC(=O)C8=C(C(=C(C(=C8OC)OC)OC9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC)O)I)C)O)O |
Product Overview
Calicheamicin epsilon (CAS 128050-91-9), with molecular formula C54H74IN3O21S2 and molecular weight 1291.33 g/mol. IUPAC: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(9R,14S)-9-hydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-2-yl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.
Chemical Property Profile of Calicheamicin epsilon
Property Insights of Calicheamicin epsilon
The XLogP value of 2.40372 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calicheamicin epsilon. The TPSA of 308.44 Ų indicates high polarity, suggesting Calicheamicin epsilon may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calicheamicin epsilon has 8 hydrogen bond donor(s) and 25 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calicheamicin epsilon?
The CAS number of Calicheamicin epsilon is 128050-91-9.
What is the molecular formula of Calicheamicin epsilon?
The molecular formula of Calicheamicin epsilon is C54H74IN3O21S2.
What is the molecular weight of Calicheamicin epsilon?
The molecular weight of Calicheamicin epsilon is 1291.33 g/mol.
Where can I buy Calicheamicin epsilon?
You can request a quote for Calicheamicin epsilon directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calicheamicin epsilon?
Yes, KEHONG BIO provides custom synthesis services for Calicheamicin epsilon and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.