[(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 4-methoxybenzoate
PubChem CID: 21579201
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| 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 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C27H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USMNLFDFNCAKRV-AFBUJPPUSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.037 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.424 |
| 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 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.423547200000003 |
| Inchi | InChI=1S/C27H34O13/c1-35-18-8-4-16(5-9-18)24(33)38-13-27(34)14-39-26(23(27)32)37-12-19-20(29)21(30)22(31)25(40-19)36-11-10-15-2-6-17(28)7-3-15/h2-9,19-23,25-26,28-32,34H,10-14H2,1H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 |
| Smiles | COC1=CC=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 |
| 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