Ceriopsin F
PubChem CID: 5315791
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| Compound Synonyms | Ceriopsin F, Methyl (1S,4R,5S,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadecane-9-carboxylate, methyl (1S,4R,5S,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo(11.4.1.01,15.04,13.05,10)octadecane-9-carboxylate, Methyl ent-13,17-epoxy-16-hydroxykauran-19-Oate |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4R,5S,9R,10S,13R,15R)-15-hydroxy-5,9-dimethyl-17-oxapentacyclo[11.4.1.01,15.04,13.05,10]octadecane-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYSAUBJSWFSOCQ-NHUPTLIOSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.397 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.652 |
| Compound Name | Ceriopsin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.060994600000001 |
| Inchi | InChI=1S/C21H32O4/c1-17-7-4-8-18(2,16(22)24-3)14(17)5-9-19-11-20(23)13-25-21(20,12-19)10-6-15(17)19/h14-15,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@]5(C3)[C@@](C4)(CO5)O)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Decandra (Plant) Rel Props:Source_db:cmaup_ingredients