(2R,3R,4S,5S)-2-[[(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 11362652
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| Compound Synonyms | CHEMBL518936 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S)-2-[[(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C25H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WODKDJPHUGKWRL-HQWQLLSXSA-N |
| Fcsp3 | 0.92 |
| Logs | -4.222 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.223 |
| Compound Name | (2R,3R,4S,5S)-2-[[(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.179051000000001 |
| Inchi | InChI=1S/C25H42O6/c1-6-23(3)12-8-18-24(4)11-7-10-22(2,17(24)9-13-25(18,5)31-23)15-30-21-20(28)19(27)16(26)14-29-21/h6,16-21,26-28H,1,7-15H2,2-5H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@](O3)(C)C=C)C)C)CO[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grindelia Scorzonerifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all