methyl (1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID: 162865299
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C23H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEXYQFNWOZZMND-GSCGJKORSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -5.016 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.151 |
| Compound Name | methyl (1R,4aR,6R,7S,8aS,10aS)-6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0639302 |
| Inchi | InChI=1S/C23H34O4/c1-7-21(3)14-16-9-10-18-22(4,17(16)13-19(21)27-15(2)24)11-8-12-23(18,5)20(25)26-6/h7,13,16,18-19H,1,8-12,14H2,2-6H3/t16-,18-,19+,21+,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C=C2[C@@H](CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)OC)C)C[C@@]1(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients