methyl (11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 101288221
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C20H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTEDEOXQNICGRJ-LSTICJSWSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | methyl (11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 354.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5392864307692316 |
| Inchi | InChI=1S/C20H22N2O4/c1-11(23)20(25)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(24)26-2)13(20)9-15(19)22/h3-6,13,15,21,25H,7-10H2,1-2H3/t13-,15+,19?,20-/m1/s1 |
| Smiles | CC(=O)[C@@]1(CN2CCC34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients