methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-7-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 163186331
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-7-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H43NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVWLFUPXDFPXOR-NQDJLKGZSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.898 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.147 |
| Compound Name | methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-7-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 713.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 713.268 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 713.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.639662247058826 |
| Inchi | InChI=1S/C36H43NO14/c1-5-20-22(23(34(45)48-4)17-49-35(20)51-36-33(44)32(43)31(42)29(16-38)50-36)14-24-21-15-26(40)28(47-3)13-19(21)10-11-37(24)30(41)9-7-18-6-8-25(39)27(12-18)46-2/h5-9,12-13,15,17,20,22,24,29,31-33,35-36,38-40,42-44H,1,10-11,14,16H2,2-4H3/b9-7+/t20-,22+,24-,29-,31-,32+,33-,35+,36+/m1/s1 |
| Smiles | COC1=C(C=C2[C@H](N(CCC2=C1)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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