(1R,3S,5S,8S,12S,13S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-one
PubChem CID: 70676029
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,5S,8S,12S,13S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XPTSDPRUKSPAHC-RBLKCTMESA-N |
| Fcsp3 | 0.75 |
| Logs | -3.778 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.071 |
| Compound Name | (1R,3S,5S,8S,12S,13S)-8-hydroxy-1,5-dimethyl-9-methylidene-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadecan-15-one |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6762334000000005 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)14-10-17(22)19(4)11-18-20(5,23-18)9-8-16(21)13(3)6-7-15(14)19/h14-16,18,21H,1,3,6-11H2,2,4-5H3/t14-,15+,16+,18+,19-,20+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC(=O)[C@]2([C@H]1CCC(=C)[C@H](CC[C@]3([C@H](C2)O3)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients