3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one
PubChem CID: 11694896
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| Compound Synonyms | 3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one, CHEBI:65781, (3beta)-3,12-dihydroxy-13-methylpodocarpa-5,8,11,13-tetraen-7-one, (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one, Q27134269 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4aS)-2,6-dihydroxy-1,1,4a,7-tetramethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKTPGZPMUGPQQP-FUHWJXTLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.494 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.922 |
| Compound Name | 3beta,12-Dihydroxy-13-methyl-5,8,11,13-podocarpatetraene-7-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.798828771428571 |
| Inchi | InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-9,16,19,21H,5-6H2,1-4H3/t16-,18+/m0/s1 |
| Smiles | CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C(C3=CC2=O)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients