[(3S,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
PubChem CID: 162658873
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| Compound Synonyms | CHEMBL4760362 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C32H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOINDUWJQBFDIH-OTCQVHHCSA-N |
| Fcsp3 | 0.875 |
| Logs | -7.121 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.003 |
| Compound Name | [(3S,6aR,6bS,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.156843800000003 |
| Inchi | InChI=1S/C32H50O3/c1-20(33)35-25-11-12-30(7)24(28(25,4)5)10-13-32(9)26(30)23(34)18-21-22-19-27(2,3)14-15-29(22,6)16-17-31(21,32)8/h18,22,24-26H,10-17,19H2,1-9H3/t22-,24?,25-,26+,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3C(=O)C=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients