N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]-12-hydroxydodec-2-enamide
PubChem CID: 163090243
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]-12-hydroxydodec-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H34ClNO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYHZFBUHPBEFPX-HMNPXLOQSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.304 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.621 |
| Compound Name | N-[(2R,3S,4aS,8R,8aR)-8-chloro-2,4a-dihydroxy-8a-methyl-5-oxo-2,3,4,8-tetrahydrochromen-3-yl]-12-hydroxydodec-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.207 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.207 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 444.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6621016000000024 |
| Inchi | InChI=1S/C22H34ClNO6/c1-21-17(23)12-13-18(26)22(21,29)15-16(20(28)30-21)24-19(27)11-9-7-5-3-2-4-6-8-10-14-25/h9,11-13,16-17,20,25,28-29H,2-8,10,14-15H2,1H3,(H,24,27)/t16-,17+,20+,21-,22+/m0/s1 |
| Smiles | C[C@]12[C@@H](C=CC(=O)[C@@]1(C[C@@H]([C@@H](O2)O)NC(=O)C=CCCCCCCCCCO)O)Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients