(4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
PubChem CID: 11659464
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJYCSCFUJNJVHU-IHXHSXLNSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.7 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.701 |
| Compound Name | (4aR,4bS,7S,8aS,10aS)-7-ethenyl-2-hydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1205396 |
| Inchi | InChI=1S/C20H30O2/c1-6-18(3)9-10-20(5)14(12-18)7-8-19(4)13(2)17(22)15(21)11-16(19)20/h6,14,16,22H,1,7-12H2,2-5H3/t14-,16-,18-,19+,20-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@](C3)(C)C=C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Source_db:cmaup_ingredients