16-Hydroxy-9,9,14-trimethyl-3,8-dioxa-14-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),10,15(20),16,18-octaen-21-one
PubChem CID: 86765295
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| Compound Synonyms | CHEMBL3297831, BDBM50021614 |
|---|---|
| Topological Polar Surface Area | 62.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-9,9,14-trimethyl-3,8-dioxa-14-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),10,15(20),16,18-octaen-21-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1681, NPT3114 |
| Xlogp | 4.1 |
| Molecular Formula | C21H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODAXTUBDQMPXJB-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -4.326 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.79 |
| Compound Name | 16-Hydroxy-9,9,14-trimethyl-3,8-dioxa-14-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),4,7(12),10,15(20),16,18-octaen-21-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.703140153846155 |
| Inchi | InChI=1S/C21H17NO4/c1-21(2)9-7-12-17-15(20-13(8-10-25-20)19(12)26-21)18(24)11-5-4-6-14(23)16(11)22(17)3/h4-10,23H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C4=C2N(C5=C(C4=O)C=CC=C5O)C)OC=C3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients