(1R,2S,3S,4S,5S,6R,8S,9R,10R,13R,16S,17S,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
PubChem CID: 162942616
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3S,4S,5S,6R,8S,9R,10R,13R,16S,17S,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C26H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYNCELMSVIDJLX-BOTGDMOFSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.239 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.015 |
| Compound Name | (1R,2S,3S,4S,5S,6R,8S,9R,10R,13R,16S,17S,18S)-11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 481.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 481.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 481.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3389060000000015 |
| Inchi | InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24-,25+,26-/m0/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)OC)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mucuna Pruriens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phalaris Arundinacea (Plant) Rel Props:Source_db:cmaup_ingredients