methyl (1R,4S,5R,9S,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 44584322
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| Compound Synonyms | CHEMBL458048 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZYWWRRSTIZTFL-SBXZOHCASA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.093 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.793 |
| Compound Name | methyl (1R,4S,5R,9S,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| 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 | -4.1649937999999995 |
| Inchi | InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15-,16-,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)(C)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bruguiera Parviflora (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bruguiera Sexangula (Plant) Rel Props:Reference: