(3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol
PubChem CID: 11522629
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| Compound Synonyms | CHEMBL503726 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JEXXIARQVKWIJS-ILNMQHDMSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.844 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.713 |
| Compound Name | (3S,4R,4aS,4bS,5R,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,4,5-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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7643326000000004 |
| Inchi | InChI=1S/C20H32O3/c1-6-19(4)9-12-7-8-15-18(2,3)10-14(22)17(23)20(15,5)16(12)13(21)11-19/h6,9,13-17,21-23H,1,7-8,10-11H2,2-5H3/t13-,14+,15+,16-,17+,19-,20+/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2C(=C1)CC[C@@H]3[C@@]2([C@H]([C@H](CC3(C)C)O)O)C)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all