methyl (1R,4S,5R,9S,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate
PubChem CID: 44566808
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| Compound Synonyms | CHEMBL518474 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C21H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFHFFBXCOLMJKE-LVHIMMBDSA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 2.0 |
| Compound Name | methyl (1R,4S,5R,9S,10S,13S,14S,16R)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6800008 |
| Inchi | InChI=1S/C21H32O3/c1-18-9-5-10-19(2,17(22)23-4)14(18)8-11-21-12-13(6-7-15(18)21)20(3)16(21)24-20/h13-16H,5-12H2,1-4H3/t13-,14-,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@]5([C@@H]4O5)C)(C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients