(1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
PubChem CID: 643550
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LITXYSWNBQTRAI-YWDXWXQYSA-N |
| Fcsp3 | 0.95 |
| Logs | -2.482 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.155 |
| Compound Name | (1S,4S,6S,9R,10S,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | -3.8808334 |
| Inchi | InChI=1S/C20H30O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-16,22H,5-10H2,1-4H3/t11-,13+,14-,15+,16-,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@]5([C@@H]4O5)C)(C)C)O |
| 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