(1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
PubChem CID: 162992855
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLKRJRVDKASBCG-DMKLJANJSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.556 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.67 |
| Compound Name | (1S,4S,9S,10S,13S,14S,16R)-5,5,9,14-tetramethyl-6,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7560659999999997 |
| Inchi | InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1 |
| Smiles | C[C@@]12CC(=O)OC([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@]5([C@@H]4O5)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients