[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 162976243
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C25H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJRWAVGXZFZZSG-JSFAVJLPSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.518 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.678 |
| Compound Name | [(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8458580000000016 |
| Inchi | InChI=1S/C25H40O5/c1-16(2)25(28-7)12-9-20-19(14-25)21(30-18(4)27)13-22-23(5,15-29-17(3)26)10-8-11-24(20,22)6/h14,16,20-22H,8-13,15H2,1-7H3/t20-,21+,22+,23-,24+,25+/m0/s1 |
| Smiles | CC(C)[C@]1(CC[C@H]2C(=C1)[C@@H](C[C@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)OC(=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients