(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol
PubChem CID: 163030243
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H41NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPXZQBCIQBOHBF-YNLINXDKSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.066 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.538 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-8-ethoxy-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 435.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 435.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.951151000000001 |
| Inchi | InChI=1S/C25H41NO5/c1-5-26-12-23(13-27)8-7-19(30-4)25-15-9-14-17(29-3)11-24(31-6-2,20(15)21(14)28)16(22(25)26)10-18(23)25/h14-22,27-28H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/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]6O)OC)OCC)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