1-[(1R,12R,13S,18S)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
PubChem CID: 11348288
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1R,12R,13S,18S)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PMIRJPWEIZTLEG-IXMYUCAJSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.526 |
| Compound Name | 1-[(1R,12R,13S,18S)-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4870970000000003 |
| Inchi | InChI=1S/C21H24N2O2/c1-12(24)16-10-25-11-17-14(16)8-20-21-15(9-19(17)22(20)2)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m1/s1 |
| Smiles | CC(=O)C1=COC[C@H]2[C@@H]1C[C@@H]3C4=C(C[C@H]2N3C)C5=CC=CC=C5N4C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients