[(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate
PubChem CID: 11111974
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBEDCYPLRWEKQT-CMHWJLCHSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.123 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.344 |
| Compound Name | [(2S,4S,4aS,4bR,5S,7S,10aR)-4,5-dihydroxy-7-(3-hydroxyprop-1-en-2-yl)-1,1,4a-trimethyl-10-oxo-3,4,4b,5,6,7,8,10a-octahydro-2H-phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.809550400000001 |
| Inchi | InChI=1S/C22H32O6/c1-11(10-23)13-6-14-8-16(26)20-21(3,4)18(28-12(2)24)9-17(27)22(20,5)19(14)15(25)7-13/h8,13,15,17-20,23,25,27H,1,6-7,9-10H2,2-5H3/t13-,15-,17-,18-,19-,20+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@H](CC3=CC(=O)[C@@H]2C1(C)C)C(=C)CO)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Adenantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Disperma (Plant) Rel Props:Source_db:cmaup_ingredients