(2S,4S,4aS,4bS,5R,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5,9-tetrol
PubChem CID: 155516425
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| Compound Synonyms | CHEMBL4443131 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,4S,4aS,4bS,5R,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5,9-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNDFPOMCRMNTHH-DVHHVVNSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.319 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.303 |
| Compound Name | (2S,4S,4aS,4bS,5R,7R,9R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,4,5,9-tetrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0445264 |
| Inchi | InChI=1S/C20H32O4/c1-6-19(4)9-11-12(21)7-14-18(2,3)15(23)8-16(24)20(14,5)17(11)13(22)10-19/h6,9,12-17,21-24H,1,7-8,10H2,2-5H3/t12-,13-,14+,15+,16+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2([C@H](C[C@@H](C3(C)C)O)O)C)O)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients