(1R,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione
PubChem CID: 137647387
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| Compound Synonyms | CHEMBL4081045 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXUNHMZKUVSXOE-SQNIBIBYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.012 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.633 |
| Compound Name | (1R,4aR,10aS)-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,10,10a-tetrahydrophenanthrene-3,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.052428771428571 |
| Inchi | InChI=1S/C18H22O3/c1-11-4-5-14-13(6-11)15(21)7-16-17(2,10-19)8-12(20)9-18(14,16)3/h4-6,16,19H,7-10H2,1-3H3/t16-,17+,18+/m1/s1 |
| Smiles | CC1=CC2=C(C=C1)[C@@]3(CC(=O)C[C@@]([C@H]3CC2=O)(C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients