(4S,4aR,4bR,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,10-triol
PubChem CID: 15484333
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| Compound Synonyms | CHEMBL3913911 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,4aR,4bR,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,10-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLJPRZAOAHGUNE-XSBFNCLBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.361 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.248 |
| Compound Name | (4S,4aR,4bR,7R,10R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-4,4b,10-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5816326 |
| Inchi | InChI=1S/C20H32O3/c1-6-18(4)9-10-20(23)13(12-18)11-14(21)16-17(2,3)8-7-15(22)19(16,20)5/h6,12,14-16,21-23H,1,7-11H2,2-5H3/t14-,15+,16+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2([C@H](CCC3(C)C)O)C)O)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients