(1R,4S,8R,9S,10R,13R,14S,16R)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
PubChem CID: 14634291
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,8R,9S,10R,13R,14S,16R)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEZFFKVMFCDTRK-CVCQYZMUSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -4.683 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.197 |
| Compound Name | (1R,4S,8R,9S,10R,13R,14S,16R)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8363598000000003 |
| Inchi | InChI=1S/C19H28O4/c1-16(2)11-7-8-19-9-10(18(4)13(19)23-18)5-6-12(19)17(11,3)15(21)22-14(16)20/h10-13,15,21H,5-9H2,1-4H3/t10-,11-,12+,13+,15-,17-,18+,19-/m1/s1 |
| Smiles | C[C@]12[C@@H]3CC[C@H]4[C@]5([C@H](CC[C@]4(C3)[C@H]1O2)C(C(=O)O[C@H]5O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients