Calicheamicin alpha 3
TL;DR: Calicheamicin alpha 3 (CAS 103716-13-8) is a chemical compound with molecular formula C47H59IN2O19S4 and molecular weight 1210.16 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,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13Z)-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Also Known As: Calicheamicin alpha 3, Carbamic acid, (8-((4,6-dideoxy-4-(((2,6-dideoxy-4-S-(4-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)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*,13E))-, S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13Z)-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-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
| Molecular Formula | C47H59IN2O19S4 |
|---|---|
| Molecular Weight | 1210.16 g/mol |
| LogP | 2.43302 |
| Topological Polar Surface Area | 288.95 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Exact Mass | 1210.164 |
| Heavy Atoms | 73 |
| Complexity | 2415.2896 |
Chemical Identifiers
| CAS Number | 103716-13-8 |
|---|---|
| SMILES | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=C(C(=C2OC)OC)C(=O)S[C@@H]3[C@H](O[C@H](C[C@@H]3O)ONC4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@H]5C#C/C=C\C#C[C@@]\6(CC(=O)C(=C5/C6=C/CSSSC)NC(=O)OC)O)C)C)C)I)O)OC)O |
Product Overview
Calicheamicin alpha 3 (CAS 103716-13-8), with molecular formula C47H59IN2O19S4 and molecular weight 1210.16 g/mol. IUPAC: S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-4,5-dihydroxy-6-[[(2S,5Z,9R,13Z)-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-[(2S,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 alpha 3
Property Insights of Calicheamicin alpha 3
The XLogP value of 2.43302 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calicheamicin alpha 3. The TPSA of 288.95 Ų indicates high polarity, suggesting Calicheamicin alpha 3 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calicheamicin alpha 3 has 8 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Calicheamicin alpha 3?
The CAS number of Calicheamicin alpha 3 is 103716-13-8.
What is the molecular formula of Calicheamicin alpha 3?
The molecular formula of Calicheamicin alpha 3 is C47H59IN2O19S4.
What is the molecular weight of Calicheamicin alpha 3?
The molecular weight of Calicheamicin alpha 3 is 1210.16 g/mol.
Where can I buy Calicheamicin alpha 3?
You can request a quote for Calicheamicin alpha 3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Calicheamicin alpha 3?
Yes, KEHONG BIO provides custom synthesis services for Calicheamicin alpha 3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.