Calicheamicin alpha 2
TL;DR: Calicheamicin alpha 2 (CAS 103716-12-7) is a chemical compound with molecular formula C48H62IN3O17S4 and molecular weight 1207.2007 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-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-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Also Known As: Calicheamicin alpha 2, Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4-S-(4-hydroxy-3-iodo-5,6-dimethoxy-2-methylbenzoyl)-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-1-hyddroxy-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)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-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-hydroxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Technical Specifications
| Molecular Formula | C48H62IN3O17S4 |
| Molecular Weight | 1207.2007 g/mol |
| XLogP | 2.8 |
| Topological Polar Surface Area (TPSA) | 362.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 21 |
| Exact Mass | 1207.2007 Da |
| Heavy Atoms | 73 |
| Complexity | 2170.0 |
| SMILES | CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H](C([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]\4(CC(=O)C(=C3/C4=C/CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O)I)C)O)O |
| InChIKey | IVKUGQQIGVUAFF-ZSVXICRMSA-N |
Chemical Property Profile of Calicheamicin alpha 2
Property Insights of Calicheamicin alpha 2
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Calicheamicin alpha 2. The TPSA of 362.0 Ų indicates high polarity, suggesting Calicheamicin alpha 2 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Calicheamicin alpha 2 has 7 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Calicheamicin alpha 2?
The CAS number of Calicheamicin alpha 2 is 103716-12-7.
What is the molecular formula of Calicheamicin alpha 2?
The molecular formula of Calicheamicin alpha 2 is C48H62IN3O17S4.
What is the molecular weight of Calicheamicin alpha 2?
The molecular weight of Calicheamicin alpha 2 is 1207.2007 g/mol.
Where can I buy Calicheamicin alpha 2?
You can request a quote for Calicheamicin alpha 2 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Calicheamicin alpha 2?
Yes, CoreyChem provides custom synthesis services for Calicheamicin alpha 2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.