(6S,8R,13S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
PubChem CID: 5315542
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.6 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6S,8R,13S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C24H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRARAKHBJHWUHW-KOBZAUPASA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (6S,8R,13S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.278 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 437.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 437.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.185177400000001 |
| Inchi | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12?,13?,14-,15?,16?,17?,18?,19?,20?,21?,22-,23+,24?/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34C2C(C(C31)[C@]5(C[C@@H](C6CC4C5C6O)OC)O)OC)O)COC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients