(2R,3R,4R,5S,8R,9S,10R,13R,14S,17R)-17-ethyl-2,3,4-trihydroxy-10,13,14-trimethyl-2,3,4,5,6,7,8,9,11,12,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID: 163189212
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4R,5S,8R,9S,10R,13R,14S,17R)-17-ethyl-2,3,4-trihydroxy-10,13,14-trimethyl-2,3,4,5,6,7,8,9,11,12,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PQNOCJMPOHKMIT-OSJYHRBDSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.127 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.883 |
| Compound Name | (2R,3R,4R,5S,8R,9S,10R,13R,14S,17R)-17-ethyl-2,3,4-trihydroxy-10,13,14-trimethyl-2,3,4,5,6,7,8,9,11,12,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.012261200000001 |
| Inchi | InChI=1S/C22H36O4/c1-5-12-16(23)11-22(4)14-6-7-15-18(25)19(26)17(24)10-20(15,2)13(14)8-9-21(12,22)3/h12-15,17-19,24-26H,5-11H2,1-4H3/t12-,13-,14+,15+,17+,18+,19+,20+,21+,22-/m0/s1 |
| Smiles | CC[C@H]1C(=O)C[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@H]([C@H]([C@@H]4O)O)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laburnum Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients