(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
PubChem CID: 163004918
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| Topological Polar Surface Area | 49.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMZMLKGLGADCPQ-FXZLKIDQSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.602 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.068 |
| Compound Name | (1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.105001844444445 |
| Inchi | InChI=1S/C22H28N2O3/c1-13-16-11-23(3)9-8-22-18-6-4-5-7-19(18)24(14(2)25)21(22)17(12-27-13)15(16)10-20(22)26/h4-7,13,15-17,21H,8-12H2,1-3H3/t13-,15+,16+,17-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CN(CC[C@]34[C@H]([C@@H]([C@H]2CC3=O)CO1)N(C5=CC=CC=C45)C(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Davidii (Plant) Rel Props:Source_db:cmaup_ingredients