(4R,4aR,7R,8aR)-4-hydroxy-4a-(hydroxymethyl)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID: 163100060
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4R,4aR,7R,8aR)-4-hydroxy-4a-(hydroxymethyl)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C20H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGQGOVXPGVVLHY-HKOZUNCASA-N |
| Fcsp3 | 0.95 |
| Logs | -1.725 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.458 |
| Compound Name | (4R,4aR,7R,8aR)-4-hydroxy-4a-(hydroxymethyl)-7-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3989946 |
| Inchi | InChI=1S/C20H34O9/c1-19(2,29-18-17(27)16(26)15(25)13(8-21)28-18)10-5-6-20(9-22)11(7-10)12(23)3-4-14(20)24/h10-11,13-18,21-22,24-27H,3-9H2,1-2H3/t10-,11+,13-,14-,15-,16+,17-,18+,20+/m1/s1 |
| Smiles | CC(C)([C@@H]1CC[C@]2([C@@H](CCC(=O)[C@@H]2C1)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients