[(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162979290
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C32H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJPRHQWBGLMFJJ-HXXBOFAMSA-N |
| Fcsp3 | 0.84375 |
| Logs | -6.968 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.786 |
| Compound Name | [(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.5117492 |
| Inchi | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24-,25+,27-,28-,30+,31-,32+/m0/s1 |
| Smiles | C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Curvicarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Radiata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ilex Taubertiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sonchus Oleraceus (Plant) Rel Props:Source_db:cmaup_ingredients