methyl 2-[(3,4-dihydroxy-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-trihydroxy-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-dihydroxy-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-trihydroxy-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-dihydroxy-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-trihydroxy-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: | N016-0043 |
| Compound Name: | methyl 2-[(3,4-dihydroxy-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-trihydroxy-6-{[1-methoxy-4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}oxan-2-yl)oxy]oxane-2-carbonyl)amino]-4-(methylsulfanyl)butanoate |
| Molecular Weight: | 1258.62 |
| Molecular Formula: | C60 H95 N3 O19 S3 |
| Smiles: | [H]C(CCSC)(C(=O)OC)NC(C1C(C(C(C(OC2C(C(C(C(NC([H])(CCSC)C(=O)OC)=O)OC2OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(C=C3C5C[C@](C)(CC[C@]5(C)CC[C@]34C)C(NC([H])(CCSC)C(=O)OC)=O)=O)[C@@]2(C)C)O)O)O1)O)O)O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.3233 |
| logD: | 3.3232 |
| logSw: | -3.9414 |
| Hydrogen bond acceptors count: | 29 |
| Hydrogen bond donors count: | 8 |
| Polar surface area: | 258.177 |
| InChI Key: | WPVWKRPZRBPQKY-SDNDOKAXSA-N |