[(1R,2S,3S,4R,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
PubChem CID: 162853737
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,4R,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UHNPYKHYGFRMJT-QDTGDTMISA-N |
| Fcsp3 | 0.96 |
| Logs | -3.558 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.605 |
| Compound Name | [(1R,2S,3S,4R,5S,6R,8R,9R,10S,13R,16R,17S)-11-ethyl-8-hydroxy-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 449.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8299456000000016 |
| Inchi | InChI=1S/C25H39NO6/c1-5-26-11-23(12-27)7-6-19(31-4)25-15-8-14-17(30-3)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)28/h14-22,27,29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m0/s1 |
| Smiles | CCN1C[C@]2(CC[C@H]([C@]34[C@H]2C[C@H]([C@@H]31)[C@@]5(C[C@H]([C@@H]6C[C@H]4[C@H]5[C@@H]6OC(=O)C)OC)O)OC)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erica Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Mugo (Plant) Rel Props:Source_db:cmaup_ingredients