(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
PubChem CID: 101552717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 150.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C23H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNDGYIOWZXCKQC-CSIVPCFASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.237 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.086 |
| Compound Name | (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 471.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 471.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 471.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.316791400000001 |
| Inchi | InChI=1S/C23H37NO9/c1-30-8-20-7-24-16-13-14(32-3)15(20)22(16,11(31-2)5-10(20)25)9-6-21(28)17(26)12(9)23(13,29)18(27)19(21)33-4/h9-19,24-29H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1 |
| Smiles | COC[C@]12CN[C@@H]3[C@@H]4[C@@H]([C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]4([C@H]([C@@H]6OC)O)O)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients