(2S)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol
PubChem CID: 72705064
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| Compound Synonyms | CHEMBL2431470 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGNPUBAMNFDQHS-MTQWCTHYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S)-2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8191768782608695 |
| Inchi | InChI=1S/C20H30O3/c1-18(12-21)9-4-10-19(2)16-7-6-15(20(3,23)13-22)11-14(16)5-8-17(18)19/h6-7,11,17,21-23H,4-5,8-10,12-13H2,1-3H3/t17-,18+,19+,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)[C@@](C)(CO)O)C)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients