(13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one
PubChem CID: 5318078
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRJULQGCGHNQDS-FVBIZVIFSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.28 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.632 |
| Compound Name | (13R)-11-hydroxy-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,14,17-trien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2123024000000004 |
| Inchi | InChI=1S/C21H27NO2/c1-12-16-5-6-17-15-4-3-13-9-14(23)7-8-20(13,2)19(15)18(24)10-21(16,17)11-22-12/h7-9,11-12,15-19,24H,3-6,10H2,1-2H3/t12?,15?,16?,17?,18?,19?,20-,21?/m0/s1 |
| Smiles | CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=C[C@]45C)O)C=N1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Philoxeroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients