[(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 11398630
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C28H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUICZVHCZMFHJO-VDHZUBENSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.12 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.897 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-3,4,8a-trimethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8376292000000025 |
| Inchi | InChI=1S/C28H46O10/c1-16-12-22(38-26-25(35)24(34)23(33)20(37-26)15-36-17(2)32)28(4)19(14-31)6-5-7-21(28)27(16,3)10-8-18(13-30)9-11-29/h6,9,16,20-26,29-31,33-35H,5,7-8,10-15H2,1-4H3/b18-9-/t16-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCC=C2CO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients