Squasapogenol
PubChem CID: 192439
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Squasapogenol, 149183-66-4, Olean-11,13(18)-diene-3,22-diol, Oleana-11,13(18)-diene-3,22-diol, (3beta,22beta)-, (3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol, DTXSID20933568, Oleana-11,13(18)-diene-3,22-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,6aR,6bS,8aR,9R,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C30H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQENWRDSPSBPLG-FDFUJUHWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.924 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.496 |
| Compound Name | Squasapogenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.051714400000002 |
| Inchi | InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9-10,21-24,31-32H,11-18H2,1-8H3/t21?,22-,23+,24-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=C1CC(C[C@H]2O)(C)C)C=C[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients