[(2R,3R,4aR,6aS,6aS,6bS,8aS,12aS,14aS,14bR)-3-acetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-9-oxo-2,3,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl] acetate
PubChem CID: 21574579
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,12aS,14aS,14bR)-3-acetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-9-oxo-2,3,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C34H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPJFKTMVQAMLMW-UUTGAXQJSA-N |
| Fcsp3 | 0.9117647058823528 |
| Logs | -6.343 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.903 |
| Compound Name | [(2R,3R,4aR,6aS,6aS,6bS,8aS,12aS,14aS,14bR)-3-acetyloxy-4,4,6a,6b,10,10,12a,14b-octamethyl-9-oxo-2,3,4a,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydro-1H-picen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 542.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.321566200000003 |
| Inchi | InChI=1S/C34H54O5/c1-20(35)38-23-19-32(8)24(30(5,6)28(23)39-21(2)36)14-16-34(10)26(32)12-11-25-31(7)18-17-29(3,4)27(37)22(31)13-15-33(25,34)9/h22-26,28H,11-19H2,1-10H3/t22-,23-,24+,25+,26+,28+,31-,32+,33+,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC[C@H]4[C@@]5(CCC(C(=O)[C@H]5CC[C@@]4([C@]3(CC[C@H]2C([C@H]1OC(=O)C)(C)C)C)C)(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dysoxylum Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients