[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 9986257
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQQJTVODGXZMHF-PBXMLLMZSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.043 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.227 |
| Compound Name | [2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 614.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5763402279069787 |
| Inchi | InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22+,23-,26-,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients