(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-carboxylic acid
PubChem CID: 16058231
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL466783 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (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-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REINKLWVLCQOIC-IELLNMBKSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.125 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.235 |
| Compound Name | (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-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.451133400000001 |
| Inchi | InChI=1S/C20H30O3/c1-17-8-4-9-18(2,16(21)22)13(17)7-10-20-11-12(5-6-14(17)20)19(3)15(20)23-19/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14-,15-,17+,18+,19-,20+/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)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients