2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 101259955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRWAILOEMVSAOI-YUPKZWOXSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.595 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.258 |
| Compound Name | 2-[(2R,4aS,6S,8R,8aR)-8-hydroxy-4a,8-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4373628000000007 |
| Inchi | InChI=1S/C21H34O9/c1-10(18(26)27)11-4-5-20(2)7-12(8-21(3,28)14(20)6-11)29-19-17(25)16(24)15(23)13(9-22)30-19/h11-17,19,22-25,28H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14-,15-,16-,17-,19-,20+,21-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1[C@](C[C@H](C2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)C(=C)C(=O)O |
| 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