Triluma
PubChem CID: 24848068
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| Compound Synonyms | Tri-Luma, Triluma, Hydroquinone / tretinoin / fluocinolone, Hydroquinone/tretinoin/fluocinolone cream, Fluocinolone acetonide, hydroquinone, and tretinoin, Tretinoin, hydroquinone, and fluocinolone acetonide, 940291-89-4, Hydroquinone 4%, tretinoin 0.05%, fluocinolone acetonide 0.01%, SCHEMBL4934871 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | benzene-1,4-diol, (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one, (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C50H64F2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATTPXNCCXYEULE-JOBJWGHLSA-N |
| Fcsp3 | 0.54 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Triluma |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 862.447 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 862.447 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 863.0 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -10.861110503225808 |
| Inchi | InChI=1S/C24H30F2O6.C20H28O2.C6H6O2/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27, 1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5, 7-5-1-2-6(8)4-3-5/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3, 6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22), 1-4,7-8H/b, 9-6+,12-11+,15-8+,16-14+, /t13-,14-,16-,17-,19+,21-,22-,23-,24+, , /m0../s1 |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C.C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O.C1=CC(=CC=C1O)O |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinus Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Protea Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients