2-[(2R,4aR,8aS)-4a,8-dimethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 11026030
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-4a,8-dimethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJSUVEADTASQDQ-ZEKJDWQUSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.639 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.084 |
| Compound Name | 2-[(2R,4aR,8aS)-4a,8-dimethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4597202000000014 |
| Inchi | InChI=1S/C21H32O8/c1-11-5-4-7-20(3)8-6-13(12(2)18(26)27)9-21(11,20)29-19-17(25)16(24)15(23)14(10-22)28-19/h5,13-17,19,22-25H,2,4,6-10H2,1,3H3,(H,26,27)/t13-,14-,15-,16+,17-,19+,20-,21-/m1/s1 |
| Smiles | CC1=CCC[C@]2([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients