(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-16,18-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,6,7,8,14-hexol
PubChem CID: 101552718
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| 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)-16,18-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,6,7,8,14-hexol |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C23H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUKURLODOVRHQB-CSIVPCFASA-N |
| Fcsp3 | 1.0 |
| Logs | -2.89 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.165 |
| Compound Name | (1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-16,18-dimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,6,7,8,14-hexol |
| 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 | -0.3386914000000003 |
| Inchi | InChI=1S/C23H37NO9/c1-24-7-20(8-31-2)10(25)5-11(32-3)22-9-6-21(29)17(26)12(9)23(30,19(28)18(21)27)13(16(22)24)14(33-4)15(20)22/h9-19,25-30H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1 |
| Smiles | CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)O)O)O)OC)OC)O)COC |
| 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