(2R,3R,5R,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
PubChem CID: 54607994
Connections displayed (default: 10).
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| Compound Synonyms | Delcosine, NSC624743, NSC-624743 |
|---|---|
| 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 | 10.0 |
| Iupac Name | (2R,3R,5R,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMZNJVXOLCBDPZ-NHEWHGGJSA-N |
| Fcsp3 | 1.0 |
| Logs | -7.497 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.838 |
| Compound Name | (2R,3R,5R,6S,8R,9R,10R,13S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-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 | -1.6165712000000014 |
| 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)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14-,15?,16+,17?,18+,19-,20+,21-,22+,23?,24-/m0/s1 |
| Smiles | CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)O)OC)O)COC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Consolida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients