Tanwusine
PubChem CID: 75124250
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| Compound Synonyms | Tanwusine, Hetisan-2,11,15-triol, (2alpha,11beta,15beta)-, 34692-47-2 |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,11R,13R,16R,17R,18S,19S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,13,19-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H27NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJCOIQMSSHLYSS-UVVWXATCSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.114 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.139 |
| Compound Name | Tanwusine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 329.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 329.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0904279999999993 |
| Inchi | InChI=1S/C20H27NO3/c1-8-10-3-11-16-20-5-9(22)4-18(2)7-21(16)12(14(18)20)6-19(11,17(8)24)15(20)13(10)23/h9-17,22-24H,1,3-7H2,2H3/t9-,10+,11?,12+,13-,14+,15+,16?,17+,18-,19?,20?/m0/s1 |
| Smiles | C[C@@]12C[C@@H](CC34[C@@H]1[C@H]5CC67[C@H]3[C@H]([C@H](CC6C4N5C2)C(=C)[C@H]7O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients