cholesta-5,7,8(14),22E-tetraen-3-one
PubChem CID: 6442479
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| Compound Synonyms | cholesta-5,7,8(14),22E-tetraen-3-one, 126149-90-4, (9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, Cholesta-4,6,8(14),22-tetraen-3-one, (22E)-, CHEBI:185963, LMST01010295, (22E)-Cholesta-4,6,8(14),22-tetraen-3-on |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (9R,10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C27H38O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJRNPFZYKICTEM-AQAVSRJYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -6.683 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.014 |
| Compound Name | cholesta-5,7,8(14),22E-tetraen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.292 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.292 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 378.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9994200000000015 |
| Inchi | InChI=1S/C27H38O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8-10,17-19,23,25H,7,11-16H2,1-5H3/b8-6+/t19-,23-,25+,26+,27-/m1/s1 |
| Smiles | C[C@H](/C=C/CC(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients