E-buxenone
PubChem CID: 45267916
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| Compound Synonyms | E-buxenone, (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-one, (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one, CHEMBL562302 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,6S,11S,12S,15E,16S)-15-ethylidene-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C25H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYXCNUVITXXGGX-NTRVCZDOSA-N |
| Fcsp3 | 0.88 |
| Logs | -4.784 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.625 |
| Compound Name | E-buxenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 369.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 369.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.795076600000001 |
| Inchi | InChI=1S/C25H39NO/c1-7-16-17(27)14-23(5)19-9-8-18-21(2,3)20(26-6)10-11-24(18)15-25(19,24)13-12-22(16,23)4/h7,18-20,26H,8-15H2,1-6H3/b16-7-/t18?,19-,20-,22+,23-,24+,25-/m0/s1 |
| Smiles | C/C=C\1/C(=O)C[C@@]2([C@@]1(CC[C@]34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all