methyl (1S,4R,5R,9R,13R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 5315786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4R,5R,9R,13R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QUWSFOAAHUTMOI-OGLHHYDLSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.857 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.884 |
| Compound Name | methyl (1S,4R,5R,9R,13R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5366938 |
| Inchi | InChI=1S/C21H34O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-16,22-23H,4-13H2,1-3H3/t14-,15?,16?,18+,19-,20-,21-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CC[C@]34C2CC[C@](C3)(C(C4)O)CO)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Decandra (Plant) Rel Props:Source_db:cmaup_ingredients