5-[(3S,5S,8R,9S,10S,11S,13S,14S,17S)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 162842459
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-[(3S,5S,8R,9S,10S,11S,13S,14S,17S)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGDCRWYOMWSTFC-FQCREHEASA-N |
| Fcsp3 | 0.75 |
| Logs | -2.693 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.989 |
| Compound Name | 5-[(3S,5S,8R,9S,10S,11S,13S,14S,17S)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7735868000000008 |
| Inchi | InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15-,16-,17+,19+,20-,22-,23+,24-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@@]4([C@@]3(CC[C@H]4C5=COC(=O)C=C5)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients