methyl 2-{[3,4-bis(acetyloxy)-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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,14,1 4a,14b-icosahydropicen-3-yl}oxy)-5-({3,4,5-tris(acetyloxy)-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-phenylpropanoate
Chemical Structure Depiction of
methyl 2-{[3,4-bis(acetyloxy)-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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,14,1 4a,14b-icosahydropicen-3-yl}oxy)-5-({3,4,5-tris(acetyloxy)-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-phenylpropanoate
methyl 2-{[3,4-bis(acetyloxy)-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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,14,1 4a,14b-icosahydropicen-3-yl}oxy)-5-({3,4,5-tris(acetyloxy)-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-phenylpropanoate
Compound characteristics
| Compound ID: | N016-0027 |
| Compound Name: | methyl 2-{[3,4-bis(acetyloxy)-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-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,14,1 4a,14b-icosahydropicen-3-yl}oxy)-5-({3,4,5-tris(acetyloxy)-6-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-phenylpropanoate |
| Molecular Weight: | 1516.75 |
| Molecular Formula: | C82 H105 N3 O24 |
| Smiles: | CC(=O)OC1C(C(C(NC(Cc2ccccc2)C(=O)OC)=O)OC(C1OC1C(C(C(C(C(NC(Cc2ccccc2)C(=O)OC)=O)O1)OC(C)=O)OC(C)=O)OC(C)=O)OC1CC[C@@]2(C)C(CC[C@]3(C)C2C(C=C2C4C[C@](C)(CC[C@]4(C)CC[C@]23C)C(NC(Cc2ccccc2)C(=O)OC)=O)=O)[C@]1(C)C)OC(C)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 7.8703 |
| logD: | 7.8703 |
| logSw: | -5.8941 |
| Hydrogen bond acceptors count: | 36 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 280.569 |
| InChI Key: | JGKQZWODEYGXAN-QLBZFQBFSA-N |