(1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
PubChem CID: 163065426
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C23H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHVPSCCAMJNXDH-KJJIZPFLSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.082 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.697 |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,9R,10S,13S,16S,17R)-11-ethyl-13-(hydroxymethyl)-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 423.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7736100000000012 |
| Inchi | InChI=1S/C23H37NO6/c1-4-24-10-20(11-25)6-5-16(30-3)23-13-7-12-14(29-2)8-21(27,17(13)18(12)26)22(28,19(23)24)9-15(20)23/h12-19,25-28H,4-11H2,1-3H3/t12-,13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients