[(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl 3-phenylprop-2-enoate
PubChem CID: 162904521
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl 3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C36H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVCUSLRMLOAZHR-NMLFGTDRSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.886 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.149 |
| Compound Name | [(3S,4R,5S)-3,4-dihydroxy-5-[4-[(2S)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-2-yl]-2-methoxyphenoxy]oxolan-3-yl]methyl 3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 726.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.584494646153851 |
| Inchi | InChI=1S/C36H38O16/c1-46-25-11-19(8-9-23(25)51-35-33(44)36(45,17-48-35)16-47-28(40)10-7-18-5-3-2-4-6-18)24-14-22(39)29-21(38)12-20(13-26(29)50-24)49-34-32(43)31(42)30(41)27(15-37)52-34/h2-13,24,27,30-35,37-38,41-45H,14-17H2,1H3/t24-,27+,30+,31-,32+,33-,34+,35-,36+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(COC(=O)C=CC6=CC=CC=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients