(4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol
PubChem CID: 72793015
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| Compound Synonyms | CHEMBL3234204 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C19H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKKOUGDVRDZEMO-UPRAQXHNSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.331 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.326 |
| Compound Name | (4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.446701571428571 |
| Inchi | InChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m1/s1 |
| Smiles | CC1=C2CC[C@@H]3C[C@](CC[C@]3(C2=CC(=C1O)O)C)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all