TL;DR: [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate (CAS 126145-76-4) is a chemical compound with molecular formula C70H105N3O18 and molecular weight 1275.7393 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
[2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate
Also Known As: [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate|alpha-D-Glucopyranosiduronamide, (3-beta,20-beta)-29-(cyclohexylamino)-11,29-dioxoolean-12-en-3-yl N-cyclohexyl-2-O-(2,3,4-tri-O-acetyl-N-cyclohexyl-beta-D-glucopyranuronamidosyl)-, 3,4-diacetate|(2R,3R,4S,5S,6S)-2-(((2S,3R,4S,5S,6S)-4,5-diacetoxy-6-(heptadecylcarbamoyl)-2-(((3S,6aR,6bS,8aS,11S,14bS)-11-(heptadecylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)tetrahydro-2H-pyran-3-yl)oxy)-6-(heptadecylcarbamoyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate|BRN 4289657
| Molecular Formula | C70H105N3O18 |
| Molecular Weight | 1275.7393 g/mol |
| XLogP | 10.2 |
| Topological Polar Surface Area (TPSA) | 273.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 20 |
| Exact Mass | 1275.7393 Da |
| Heavy Atoms | 91 |
| Complexity | 2810.0 |
| SMILES | CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)NC2CCCCC2)OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C(=O)C=C7C6(CCC8(C7CC(CC8)(C)C(=O)NC9CCCCC9)C)C)C)C)C(=O)NC1CCCCC1)OC(=O)C)OC(=O)C |
| InChIKey | DETZTCMXJLATJH-UHFFFAOYSA-N |
The XLogP value of 10.2 indicates that [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 273.0 Ų indicates high polarity, suggesting [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate has 3 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate is 126145-76-4.
The molecular formula of [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate is C70H105N3O18.
The molecular weight of [2,3-diacetyloxy-6-(cyclohexylcarbamoyl)-5-[4,5-diacetyloxy-6-(cyclohexylcarbamoyl)-2-[[11-(cyclohexylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]oxan-3-yl]oxyoxan-4-yl] acetate is 1275.7393 g/mol.
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