[(3R,4S,5R)-5-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 163186477
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4S,5R)-5-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCVAJYVLSZBGRV-HNZGGSDQSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.333 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.673 |
| Compound Name | [(3R,4S,5R)-5-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6370263658536617 |
| Inchi | InChI=1S/C27H34O14/c1-36-18-10-15(4-7-17(18)30)24(34)38-12-27(35)13-39-26(23(27)33)41-22-21(32)20(31)19(11-28)40-25(22)37-9-8-14-2-5-16(29)6-3-14/h2-7,10,19-23,25-26,28-33,35H,8-9,11-13H2,1H3/t19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OC[C@@]2(CO[C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3OCCC4=CC=C(C=C4)O)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients