methyl (2RS,4aRS,6aRS,6bSR,12aRS)-10-({4,5-dihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9 ,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Chemical Structure Depiction of
methyl (2RS,4aRS,6aRS,6bSR,12aRS)-10-({4,5-dihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9 ,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
methyl (2RS,4aRS,6aRS,6bSR,12aRS)-10-({4,5-dihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9 ,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate
Compound characteristics
| Compound ID: | N016-0016 |
| Compound Name: | methyl (2RS,4aRS,6aRS,6bSR,12aRS)-10-({4,5-dihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9 ,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate |
| Molecular Weight: | 1007.19 |
| Molecular Formula: | C51 H78 N2 O18 |
| Smiles: | [H]C(C)(C(=O)OC)NC(C1C(C(C(C(OC2C(C(C(C(NC([H])(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(=O)OC)=O)[C@]2(C)C)O)O)O1)O)O)O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.027 |
| logD: | 3.027 |
| logSw: | -3.5834 |
| Hydrogen bond acceptors count: | 24 |
| Hydrogen bond donors count: | 7 |
| Polar surface area: | 232.927 |
| InChI Key: | FCPJCGMTHVIDHE-ORGXARGUSA-N |