[(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 101712256
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNBPQARBGWXVMH-AWQMTSQZSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.359 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.304 |
| Compound Name | [(1R,2R,4R,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5685442000000016 |
| Inchi | InChI=1S/C22H32O7/c1-11-13-4-5-14-21(9-23)15(8-17(26)22(14,18(11)27)19(13)28)20(3,7-6-16(21)25)10-29-12(2)24/h13-17,19,23,25-26,28H,1,4-10H2,2-3H3/t13-,14-,15+,16-,17+,19+,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients