(5R,10R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one
PubChem CID: 5318032
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,10R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H25NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCGQPPIMPLNHFG-KZZIEOHUSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.998 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.108 |
| Compound Name | (5R,10R,19S)-10,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9015288000000001 |
| Inchi | InChI=1S/C20H25NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h10-17,23-24H,1,3-7H2,2H3/t10?,11?,12?,13-,14+,15?,16?,17?,18-,19?,20?/m0/s1 |
| Smiles | C[C@@]12CC(=O)CC34C1C5CC67C3[C@@H](C([C@@H](C6C4N5C2)O)C(=C)C7)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients