Diacetylspiramycin III
TL;DR: Diacetylspiramycin III (CAS 99664-83-2) is a chemical compound with molecular formula C50H82N2O17 and molecular weight 982.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4R,5S,6S,7S,9R,10S,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyl-4-(2-oxoethyl)oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7,8-bis(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate
Also Known As: Diacetylspiramycin III, [(4R,5S,6S,7S,9R,10S,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyl-4-(2-oxoethyl)oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7,8-bis(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate, (4R,5S,6S,7S,9R,10S,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-DIHYDROXY-4,6-DIMETHYLOXAN-2-YL]OXY}-4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLOXAN-2-YL]OXY}-10-{[(2R,5S,6R)-5-(DIMETHYLAMINO)-6-METHYL-4-(2-OXOETHYL)OXAN-2-YL]OXY}-5-METHOXY-9,16-DIMETHYL-2-OXO-7,8-BIS(2-OXOETHYL)-1-OXACYCLOHEXADECA-11,13-DIEN-4-YL PROPANOATE
| Molecular Formula | C50H82N2O17 |
|---|---|
| Molecular Weight | 982.56 g/mol |
| LogP | 2.9162 |
| Topological Polar Surface Area | 235.59 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Exact Mass | 982.56134 |
| Heavy Atoms | 69 |
| Complexity | 1695.4623 |
Chemical Identifiers
| CAS Number | 99664-83-2 |
|---|---|
| SMILES | CCC(=O)O[C@@H]1CC(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H](C([C@@H]([C@@H]([C@H]1OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)CC=O)C)O[C@H]4CC([C@@H]([C@H](O4)C)N(C)C)CC=O)C |
Product Overview
Diacetylspiramycin III (CAS 99664-83-2), with molecular formula C50H82N2O17 and molecular weight 982.56 g/mol. IUPAC: [(4R,5S,6S,7S,9R,10S,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyl-4-(2-oxoethyl)oxan-2-yl]oxy-5-methoxy-9,16-dimethyl-2-oxo-7,8-bis(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-4-yl] propanoate.
Chemical Property Profile of Diacetylspiramycin III
Property Insights of Diacetylspiramycin III
The XLogP value of 2.9162 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diacetylspiramycin III. The TPSA of 235.59 Ų indicates high polarity, suggesting Diacetylspiramycin III may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Diacetylspiramycin III has 3 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Diacetylspiramycin III?
The CAS number of Diacetylspiramycin III is 99664-83-2.
What is the molecular formula of Diacetylspiramycin III?
The molecular formula of Diacetylspiramycin III is C50H82N2O17.
What is the molecular weight of Diacetylspiramycin III?
The molecular weight of Diacetylspiramycin III is 982.56 g/mol.
Where can I buy Diacetylspiramycin III?
You can request a quote for Diacetylspiramycin III directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diacetylspiramycin III?
Yes, KEHONG BIO provides custom synthesis services for Diacetylspiramycin III and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.