(11S,15R,18R,19S)-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene
PubChem CID: 101366730
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 473.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (11S,15R,18R,19S)-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIVKKFMREWGHJM-KHQCWPNPSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.747 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.637 |
| Compound Name | (11S,15R,18R,19S)-5,7,20,21-tetraoxa-14-azahexacyclo[16.2.1.02,10.04,8.011,15.011,19]henicosa-2,4(8),9-triene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6958815714285715 |
| Inchi | InChI=1S/C16H17NO4/c1-2-13-16(3-4-17-13)9-6-12-11(18-7-19-12)5-8(9)15-20-10(1)14(16)21-15/h5-6,10,13-15,17H,1-4,7H2/t10-,13-,14-,15?,16+/m1/s1 |
| Smiles | C1C[C@@H]2[C@@]3(CCN2)[C@H]4[C@@H]1OC(O4)C5=CC6=C(C=C35)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients