5,17-Dihydroxy-4,4,10,10,15-pentamethyl-3,9-dioxa-15-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1,5,7,11,13,16(21),17,19-octaen-22-one
PubChem CID: 90645193
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| Compound Synonyms | CHEMBL3297830, BDBM50021615 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,17-dihydroxy-4,4,10,10,15-pentamethyl-3,9-dioxa-15-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1,5,7,11,13,16(21),17,19-octaen-22-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H23NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJTMZDDORNSYCW-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.275 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.758 |
| Compound Name | 5,17-Dihydroxy-4,4,10,10,15-pentamethyl-3,9-dioxa-15-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1,5,7,11,13,16(21),17,19-octaen-22-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 405.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.855423333333334 |
| Inchi | InChI=1S/C24H23NO5/c1-23(2)10-9-13-19-17(20(28)12-7-6-8-15(26)18(12)25(19)5)22-14(21(13)29-23)11-16(27)24(3,4)30-22/h6-11,26-27H,1-5H3 |
| Smiles | CC1(C=CC2=C3C(=C4C(=C2O1)C=C(C(O4)(C)C)O)C(=O)C5=C(N3C)C(=CC=C5)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Chlorosperma (Plant) Rel Props:Source_db:cmaup_ingredients