(3S,5S,8S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 11870442
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,8S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODJLBQGVINUMMR-MBJJLBQCSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -3.177 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.311 |
| Compound Name | (3S,5S,8S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.619118600000001 |
| Inchi | InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18-,20+,21-,22-,23-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients