(E)-N-[(7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide
PubChem CID: 101378053
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-N-[(7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H33N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEOKZWRWGLHTGX-UASCFIIASA-N |
| Fcsp3 | 0.21875 |
| Logs | -4.176 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.011 |
| Compound Name | (E)-N-[(7S,10E)-7-[(2R)-butan-2-yl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylprop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 523.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 523.247 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 523.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.177463061538463 |
| Inchi | InChI=1S/C32H33N3O4/c1-3-22(2)28-31(37)33-21-20-24-14-17-26(18-15-24)39-30(25-12-8-5-9-13-25)29(32(38)35-28)34-27(36)19-16-23-10-6-4-7-11-23/h4-22,28-30H,3H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/b19-16+,21-20+/t22-,28+,29?,30?/m1/s1 |
| Smiles | CC[C@@H](C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)/C=C/C3=CC=CC=C3)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients