(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16,18-tetrol
PubChem CID: 162859297
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16,18-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQKQFWHADWQRGC-YRYTXJGESA-N |
| Fcsp3 | 1.0 |
| Logs | -3.783 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.641 |
| Compound Name | (1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18S)-11-ethyl-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16,18-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.616571200000001 |
| Inchi | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)32-4)24(29,20(23)25)19(27)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)O)O)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Lycoctonum (Plant) Rel Props:Source_db:cmaup_ingredients