(4aS,6aS,6bR,8aS,12aS,14aS,14bS)-2,2,4a,6b,9,9,12a,14a-octamethyl-3,4,6a,7,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-5-one
PubChem CID: 162848884
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aS,6bR,8aS,12aS,14aS,14bS)-2,2,4a,6b,9,9,12a,14a-octamethyl-3,4,6a,7,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.5 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPCATANXBCPEGH-GWKPGGNQSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.644 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.198 |
| Compound Name | (4aS,6aS,6bR,8aS,12aS,14aS,14bS)-2,2,4a,6b,9,9,12a,14a-octamethyl-3,4,6a,7,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.489720600000002 |
| Inchi | InChI=1S/C30H48O/c1-25(2)16-17-30(8)23(19-25)29(7)15-11-21-27(5)13-9-12-26(3,4)20(27)10-14-28(21,6)22(29)18-24(30)31/h18,20-21,23H,9-17,19H2,1-8H3/t20-,21-,23-,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]3([C@H]2CC[C@@]4(C3=CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients