methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate
PubChem CID: 10411827
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPVYZIHUAHTXGV-VPQVAOTRSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.301 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.167 |
| Compound Name | methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2933248000000015 |
| Inchi | InChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14-,15+,17-,18+,19-,21+,22-/m1/s1 |
| Smiles | C[C@@]12CCC(=CC[C@H]1[C@H](C[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC(=O)OC)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Davallia Mariesii (Plant) Rel Props:Source_db:cmaup_ingredients