methyl 2-{[3,4-dihydroxy-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-3-methyl-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-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-methylbutanoate
Chemical Structure Depiction of
methyl 2-{[3,4-dihydroxy-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-3-methyl-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-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-methylbutanoate
methyl 2-{[3,4-dihydroxy-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-3-methyl-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-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-methylbutanoate
Compound characteristics
| Compound ID: | N016-0062 |
| Compound Name: | methyl 2-{[3,4-dihydroxy-6-({(6aRS,6bSR,8aSR,11SR,14bSR)-11-[(1-methoxy-3-methyl-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-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxane-2-carbonyl]amino}-3-methylbutanoate |
| Molecular Weight: | 1162.43 |
| Molecular Formula: | C60 H95 N3 O19 |
| Smiles: | [H]C(C(C)C)(C(=O)OC)NC(C1C(C(C(C(OC2C(C(C(C(NC([H])(C(C)C)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])(C(C)C)C(=O)OC)=O)=O)[C@]2(C)C)O)O)O1)O)O)O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.3556 |
| logD: | 5.3556 |
| logSw: | -5.2613 |
| Hydrogen bond acceptors count: | 26 |
| Hydrogen bond donors count: | 8 |
| Polar surface area: | 257.342 |
| InChI Key: | QQANTDQGINANND-PIJGRRFWSA-N |