(1R,2R,4S,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID: 10594940
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNCNFZJCIOPIJA-GFPDKIFBSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.996 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.575 |
| Compound Name | (1R,2R,4S,5S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-9-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9801156000000004 |
| Inchi | InChI=1S/C20H28O6/c1-10-11-3-4-12-19(9-22)13(18(2,8-21)6-5-14(19)23)7-15(24)20(12,16(10)25)17(11)26/h8,11-15,17,22-24,26H,1,3-7,9H2,2H3/t11-,12-,13+,14-,15+,17+,18+,19-,20-/m0/s1 |
| Smiles | C[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=O |
| 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