(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one
PubChem CID: 162899142
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBZBDOKOKXHVDG-GEMKWAJLSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.024 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.29 |
| Compound Name | (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7410132000000016 |
| Inchi | InChI=1S/C23H28N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,10,12,14,16,22,28H,7-9,11H2,1-4H3/t12-,14+,16-,22+,23-/m1/s1 |
| Smiles | C[C@@H]1C2=CN(CC[C@]34[C@H]([C@@H]([C@H]2CC3=O)CO1)N(C5=C4C=CC(=C5O)OC)C(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients