[(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID: 21768174
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKMAEUSVJAICNS-LYKPKXNDSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.082 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.27 |
| Compound Name | [(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6470982352941193 |
| Inchi | InChI=1S/C26H34O8/c1-15(28)34-21-11-17(29)12-24(31)9-6-20-19(25(21,24)14-27)5-8-23(2)18(7-10-26(20,23)32)16-3-4-22(30)33-13-16/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H](C[C@@]2([C@]1([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC2)O)C5=COC(=O)C=C5)C)C=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Hotaoense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Arundo (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Teucrium Pilosum (Plant) Rel Props:Source_db:cmaup_ingredients