Hirsutenol B
PubChem CID: 11021310
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| Compound Synonyms | Hirsutenol B, (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one, (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta(a)pentalen-2-one, CHEBI:201833, 440121-28-8 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWEMDFMQXLKKFA-CARMDJQYSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.724 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.035 |
| Compound Name | Hirsutenol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1417956 |
| Inchi | InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1C(=O)C=C2[C@@]1([C@@H]3[C@H](C(C[C@@]3(C2)O)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients