1-Acetyl-24-epi-polacandrin
PubChem CID: 11752980
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| Compound Synonyms | 1-acetyl-24-epi-polacandrin, CHEMBL505852, [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3R,5S,8R,9S,10R,12R,13R,14R,17S)-1,12-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBYRZIJOZWZKMC-VZVZPYEJSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.499 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.354 |
| Compound Name | 1-Acetyl-24-epi-polacandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3566236000000025 |
| Inchi | InChI=1S/C32H54O6/c1-18(33)37-25-17-23(35)32(9)21(27(25,2)3)11-14-29(6)22(32)16-20(34)26-19(10-13-30(26,29)7)31(8)15-12-24(38-31)28(4,5)36/h19-26,34-36H,10-17H2,1-9H3/t19-,20+,21-,22-,23+,24+,25+,26-,29+,30+,31-,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]([C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@@H](O5)C(C)(C)O)C)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Viridis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Chrysothamnus Viscidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dactylorhiza Viridis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Viridis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Excoecaria Cochinchinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Markhamia Lutea (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Nelumbo Lutea (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Pseudofumaria Lutea (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Salvia Viridis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Setaria Viridis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Striga Lutea (Plant) Rel Props:Reference: