1-[(4aS,9S)-5,6-dihydroxy-7-(1-methoxy-1-methyl-ethyl)-1,1,4a-trimethyl-2,3,4,9-tetrahydrophenanthren-9-yl]propan-2-one
PubChem CID: 53494907
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| Compound Synonyms | 1-[(4aS,9S)-5,6-dihydroxy-7-(1-methoxy-1-methyl-ethyl)-1,1,4a-trimethyl-2,3,4,9-tetrahydrophenanthren-9-yl]propan-2-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(4aS,9S)-5,6-dihydroxy-7-(2-methoxypropan-2-yl)-1,1,4a-trimethyl-2,3,4,9-tetrahydrophenanthren-9-yl]propan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Is Pains | True |
| Molecular Formula | C24H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWWSFPFXCVCURQ-OWJWWREXSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 1-[(4aS,9S)-5,6-dihydroxy-7-(1-methoxy-1-methyl-ethyl)-1,1,4a-trimethyl-2,3,4,9-tetrahydrophenanthren-9-yl]propan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 386.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.909369828571428 |
| Inchi | InChI=1S/C24H34O4/c1-14(25)11-15-12-18-22(2,3)9-8-10-24(18,6)19-16(15)13-17(20(26)21(19)27)23(4,5)28-7/h12-13,15,26-27H,8-11H2,1-7H3/t15-,24-/m0/s1 |
| Smiles | CC(=O)C[C@H]1C=C2[C@](CCCC2(C)C)(C3=C(C(=C(C=C13)C(C)(C)OC)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients