[(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl] 5-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate
PubChem CID: 162875945
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl] 5-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTJBSRZVOSDZRD-XXGCPNSDSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.497 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.027 |
| Compound Name | [(6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl] 5-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 614.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8297572139534903 |
| Inchi | InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3/t18-,19-,20+,21-,22-,25-,26+,27-,28+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)(C=C)O)C(=O)OC(=O)C1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@@](CO3)(CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Urena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients