[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
PubChem CID: 21579200
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C28H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGPDKMQOQDXHAJ-XORKOADCSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -2.966 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.349 |
| Compound Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5142369714285744 |
| Inchi | InChI=1S/C28H36O14/c1-36-18-8-5-16(11-19(18)37-2)25(34)40-13-28(35)14-41-27(24(28)33)39-12-20-21(30)22(31)23(32)26(42-20)38-10-9-15-3-6-17(29)7-4-15/h3-8,11,20-24,26-27,29-33,35H,9-10,12-14H2,1-2H3/t20-,21-,22+,23-,24+,26-,27-,28-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients