methyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-4-(methylsulfanyl)butanoate
Chemical Structure Depiction of
methyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-4-(methylsulfanyl)butanoate
methyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-4-(methylsulfanyl)butanoate
Compound characteristics
| Compound ID: | N016-0020 |
| Compound Name: | methyl 2-{[3,4-bis(acetyloxy)-6-{[(6aRS,6bSR,8aSR,11SR,14bSR)-11-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-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,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[3,4,5-tris(acetyloxy)-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl]oxy}oxane-2-carbonyl]amino}-4-(methylsulfanyl)butanoate |
| Molecular Weight: | 1468.81 |
| Molecular Formula: | C70 H105 N3 O24 S3 |
| Smiles: | CC(=O)OC1C(C(C(NC(CCSC)C(=O)OC)=O)OC(C1OC1C(C(C(C(C(NC(CCSC)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(CCSC)C(=O)OC)=O)=O)[C@]1(C)C)OC(C)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.2456 |
| logD: | 5.2456 |
| logSw: | -5.1983 |
| Hydrogen bond acceptors count: | 39 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 281.384 |
| InChI Key: | QVMMRINATLSFTK-XASREQHBSA-N |