(4bS,8R,8aR,9S,10R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9,10-triol
PubChem CID: 162662086
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| Compound Synonyms | CHEMBL4763844 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4bS,8R,8aR,9S,10R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9,10-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSYVXIPRHIZFFL-SWBPCFCJSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.286 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.851 |
| Compound Name | (4bS,8R,8aR,9S,10R)-8-(hydroxymethyl)-4b,8-dimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-2,9,10-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8818272 |
| Inchi | InChI=1S/C20H30O4/c1-11(2)12-8-14-13(9-15(12)22)16(23)17(24)18-19(3,10-21)6-5-7-20(14,18)4/h8-9,11,16-18,21-24H,5-7,10H2,1-4H3/t16-,17-,18+,19+,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2[C@H]([C@H]([C@H]3[C@](CCC[C@@]3(C2=C1)C)(C)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dacrycarpus Imbricatus (Plant) Rel Props:Source_db:cmaup_ingredients