[(2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 162878658
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C26H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWIIJKQLNNDGLP-FSEUMVHSSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.981 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.91 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[[(1S,4aS,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (2S)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.554818400000002 |
| Inchi | InChI=1S/C26H44O6/c1-8-16(4)23(29)31-22-21(28)20(27)17(5)30-24(22)32-26(7)12-9-11-25(6)13-10-18(15(2)3)14-19(25)26/h16-22,24,27-28H,2,8-14H2,1,3-7H3/t16-,17+,18+,19-,20-,21-,22+,24-,25-,26-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@]2(CCC[C@@]3([C@@H]2C[C@@H](CC3)C(=C)C)C)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients