(5E)-5-[(1R,2R,3S,6R,11S,13R)-13-hydroxy-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID: 162892501
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5E)-5-[(1R,2R,3S,6R,11S,13R)-13-hydroxy-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]-4-methoxy-3-methylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H31NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVVXZVZMHFPXJR-IJFFTIOTSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.457 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.244 |
| Compound Name | (5E)-5-[(1R,2R,3S,6R,11S,13R)-13-hydroxy-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]-4-methoxy-3-methylfuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 433.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 433.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6557062000000013 |
| Inchi | InChI=1S/C23H31NO7/c1-10-8-16(30-22(10)26)13-9-14(25)18-17-11(2)20(29-15(17)6-5-7-24(13)18)21-19(28-4)12(3)23(27)31-21/h10-11,13-18,25H,5-9H2,1-4H3/b21-20+/t10-,11-,13-,14+,15+,16-,17-,18-/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2C[C@H]([C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C\5/C(=C(C(=O)O5)C)OC)/O4)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brosimum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients