(1R,2R,4S,6S,7S,10R,11R,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
PubChem CID: 162910382
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,6S,7S,10R,11R,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYFUTHRVUVOENP-GOTZHSTPSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.583 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.986 |
| Compound Name | (1R,2R,4S,6S,7S,10R,11R,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6887876000000006 |
| Inchi | InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16+,17+,18-,19-,21-,22+,23-,24-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@H]([C@]14[C@@H](O4)C[C@H]2C5=COC(=O)C=C5)CC[C@]6([C@]3(CC[C@@H](C6)O)C=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Entada Rheedei (Plant) Rel Props:Source_db:cmaup_ingredients