(4bS,8aS,9S,10S)-10-ethoxy-1,9-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID: 162925280
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4bS,8aS,9S,10S)-10-ethoxy-1,9-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYJNEYGKQFDWOH-CVYZWJSISA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.829 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.07 |
| Compound Name | (4bS,8aS,9S,10S)-10-ethoxy-1,9-dihydroxy-2-[(2S)-1-hydroxypropan-2-yl]-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.565550400000001 |
| Inchi | InChI=1S/C22H32O6/c1-6-28-19-13-14(17(26)16(25)12(15(13)24)11(2)10-23)22(5)9-7-8-21(3,4)20(22)18(19)27/h11,18-20,23-24,27H,6-10H2,1-5H3/t11-,18-,19+,20+,22-/m1/s1 |
| Smiles | CCO[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)[C@H](C)CO)O)C)O |
| Nring | 3.0 |
| 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