(3S,5S,8R,9S,10S,11S,13R,14S,17R)-3,5,11,14-tetrahydroxy-13-methyl-12-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 162903618
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,8R,9S,10S,11S,13R,14S,17R)-3,5,11,14-tetrahydroxy-13-methyl-12-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLNLLDWNKMPKKF-CLWYNAFRSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.661 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.137 |
| Compound Name | (3S,5S,8R,9S,10S,11S,13R,14S,17R)-3,5,11,14-tetrahydroxy-13-methyl-12-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3832806000000004 |
| Inchi | InChI=1S/C24H32O7/c1-21-16(14-3-2-10-31-12-14)6-9-24(21,30)17-5-8-23(29)11-15(26)4-7-22(23,13-25)18(17)19(27)20(21)28/h2-3,12-13,15-19,26-27,29-30H,4-11H2,1H3/t15-,16+,17+,18+,19-,21-,22-,23-,24-/m0/s1 |
| Smiles | C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@@]4(C[C@H](CC[C@@]4([C@H]3[C@@H](C2=O)O)C=O)O)O)O)C5=COCC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Rhaponticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients