[(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol
PubChem CID: 163080222
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H38O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHRGVCNVNSXKEO-YZKULWDZSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -4.525 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.776 |
| Compound Name | [(1R,4aR,4bS,7S,8aS)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4b,7-trimethyl-3,4,4a,5,6,8,8a,9-octahydro-2H-phenanthren-1-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.916834800000002 |
| Inchi | InChI=1S/C23H38O3/c1-20(2)25-14-19(26-20)21(3)11-12-23(5)16(13-21)8-9-17-18(23)7-6-10-22(17,4)15-24/h9,16,18-19,24H,6-8,10-15H2,1-5H3/t16-,18-,19-,21-,22-,23-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2([C@H]3CCC[C@@](C3=CC[C@H]2C1)(C)CO)C)[C@@H]4COC(O4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients