Esperamicin A1B
TL;DR: Esperamicin A1B (CAS 88895-06-1) is a chemical compound with molecular formula C58H78N4O22S4 and molecular weight 1310.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3R,4S,6S)-6-[[(5Z,13E)-2-[(2R,3S,4R,5R)-3-[(4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[[(4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
Also Known As: Esperamicin A1B, [(2S,3R,4S,6S)-6-[[(5Z,13E)-2-[(2R,3S,4R,5R)-3-[(4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[[(4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate, Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4S-methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-12-((2,6-dideoxy-3-O-(4,5-dimethoxy-2-((2-methoxy-1-oxo-2-propenyl)amino)benzoyl)-alpha-L-lyso-hexopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1R-(1R*,4Z,8S*,12S*, Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4S-methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-12-((2,6-dideoxy-3-O-(4,5-dimethoxy-2-((2-methoxy-1-oxo-2-propenyl)amino)benzoyl)-alpha-L-lyso-hexopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1R-(1R*,4Z,8S*,12S*,13E))-
| Molecular Formula | C58H78N4O22S4 |
|---|---|
| Molecular Weight | 1310.40 g/mol |
| LogP | 3.0279 |
| Topological Polar Surface Area | 326.54 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 28 |
| Rotatable Bonds | 25 |
| Exact Mass | 1310.399 |
| Heavy Atoms | 88 |
| Complexity | 2852.4277 |
Chemical Identifiers
| CAS Number | 88895-06-1 |
|---|---|
| SMILES | CCN[C@H]1COC(C[C@@H]1OC)O[C@H]2[C@@H]([C@H](C(O[C@H]2OC3C#C/C=C\C#CC\4(C(C(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)OC(=O)C6=CC(=C(C=C6NC(=O)C(=C)OC)OC)OC)O)C)NOC7C[C@@H]([C@H]([C@H](O7)C)SC)O)O |
Product Overview
Esperamicin A1B (CAS 88895-06-1), with molecular formula C58H78N4O22S4 and molecular weight 1310.40 g/mol. IUPAC: [(2S,3R,4S,6S)-6-[[(5Z,13E)-2-[(2R,3S,4R,5R)-3-[(4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[[(4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate.
Chemical Property Profile of Esperamicin A1B
Property Insights of Esperamicin A1B
The XLogP value of 3.0279 indicates that Esperamicin A1B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 326.54 Ų indicates high polarity, suggesting Esperamicin A1B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Esperamicin A1B has 8 hydrogen bond donor(s) and 28 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Esperamicin A1B?
The CAS number of Esperamicin A1B is 88895-06-1.
What is the molecular formula of Esperamicin A1B?
The molecular formula of Esperamicin A1B is C58H78N4O22S4.
What is the molecular weight of Esperamicin A1B?
The molecular weight of Esperamicin A1B is 1310.40 g/mol.
Where can I buy Esperamicin A1B?
You can request a quote for Esperamicin A1B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Esperamicin A1B?
Yes, KEHONG BIO provides custom synthesis services for Esperamicin A1B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.