[(1R,2R,4R,7S,10R,11R,12R,13R,14R,17R)-14,17-dihydroxy-13-methoxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-5-en-2-yl] acetate
PubChem CID: 139051637
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| Compound Synonyms | CHEMBL4169692 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4R,7S,10R,11R,12R,13R,14R,17R)-14,17-dihydroxy-13-methoxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-5-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOGKMMBJLXDEJE-PQZBCEIQSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.781 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.346 |
| Compound Name | [(1R,2R,4R,7S,10R,11R,12R,13R,14R,17R)-14,17-dihydroxy-13-methoxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadec-5-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.145217800000001 |
| Inchi | InChI=1S/C23H34O6/c1-11-9-21-10-15(28-13(3)24)23-16(17(27-6)19(26)20(23,4)5)12(2)22(21,29-23)8-7-14(11)18(21)25/h9,12,14-19,25-26H,7-8,10H2,1-6H3/t12-,14+,15-,16-,17-,18-,19+,21+,22-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H]([C@@H](C([C@@]23[C@@H](C[C@]45[C@@]1(O3)CC[C@H]([C@H]4O)C(=C5)C)OC(=O)C)(C)C)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients