methyl (2S,3R,4S)-4-[[(3R)-2-acetyl-5,6-dihydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 163009471
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(3R)-2-acetyl-5,6-dihydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-ethenyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C27H35NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSHUOYCOXXSSAD-ALAPLRNISA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.705 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.42 |
| Compound Name | methyl (2S,3R,4S)-4-[[(3R)-2-acetyl-5,6-dihydroxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-ethenyl-2-[(2R,3S,4R,5R,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 | 565.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.216 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 565.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6682464000000015 |
| Inchi | InChI=1S/C27H35NO12/c1-4-15-17(8-14-7-16-13(9-28(14)12(2)30)5-6-19(31)21(16)32)18(25(36)37-3)11-38-26(15)40-27-24(35)23(34)22(33)20(10-29)39-27/h4-6,11,14-15,17,20,22-24,26-27,29,31-35H,1,7-10H2,2-3H3/t14-,15+,17-,20-,22-,23+,24-,26-,27+/m0/s1 |
| Smiles | CC(=O)N1CC2=C(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)O)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