methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 163017620
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H37NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMUJECLRVRSIQX-HHAOCRBPSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.197 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.002 |
| Compound Name | methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-8-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.232 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 579.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8692064829268307 |
| Inchi | InChI=1S/C28H37NO12/c1-5-15-16(10-18-21-14(8-9-29(18)13(2)31)6-7-19(37-3)22(21)32)17(26(36)38-4)12-39-27(15)41-28-25(35)24(34)23(33)20(11-30)40-28/h5-7,12,15-16,18,20,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,20+,23-,24-,25+,27+,28+/m1/s1 |
| Smiles | CC(=O)N1CCC2=C([C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C=C)C(=C(C=C2)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients