Picfeltarraegenin IV
PubChem CID: 343253
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| Compound Synonyms | Picfeltarraegenin IV, NSC382608, 82145-61-7, CHEMBL1973579, DTXSID30321871, NSC-382608, NCI60_003658 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [16-hydroxy-4,4,9,13,14-pentamethyl-17-(2-methyl-3-oxo-5-propan-2-ylfuran-2-yl)-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C32H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAQPMBCYFIHMTG-UHFFFAOYSA-N |
| Fcsp3 | 0.78125 |
| Logs | -5.239 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.291 |
| Compound Name | Picfeltarraegenin IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.783726800000002 |
| Inchi | InChI=1S/C32H46O6/c1-17(2)22-14-24(35)32(9,38-22)27-21(34)15-29(6)23-12-10-19-20(31(23,8)25(36)16-30(27,29)7)11-13-26(28(19,4)5)37-18(3)33/h10,14,17,20-21,23,26-27,34H,11-13,15-16H2,1-9H3 |
| Smiles | CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CCC(C5(C)C)OC(=O)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all