1-[(1R,12R,13R,14S)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]propan-2-one
PubChem CID: 101730878
Connections displayed (default: 10).
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| Topological Polar Surface Area | 45.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1R,12R,13R,14S)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZOJRHPFRKYYBI-ZQNRLITLSA-N |
| Fcsp3 | 0.55 |
| Logs | -1.587 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.04 |
| Compound Name | 1-[(1R,12R,13R,14S)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9640280000000003 |
| Inchi | InChI=1S/C20H26N2O2/c1-12(24)8-13-9-19-20-15(10-18(21(19)2)16(13)11-23)14-6-4-5-7-17(14)22(20)3/h4-7,13,16,18-19,23H,8-11H2,1-3H3/t13-,16-,18-,19-/m1/s1 |
| Smiles | CC(=O)C[C@@H]1C[C@@H]2C3=C(C[C@H]([C@@H]1CO)N2C)C4=CC=CC=C4N3C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients