(3S,7S,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID: 157009847
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QZTNWQQTEVRSMC-LVCDOHBPSA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | Ergost-5-ene-3,7-diol, Ergost-5-ene-3,7-diol, (3beta,7alpha,24R)-, Ergost-5-ene-3beta,7alpha-diol |
| Heavy Atom Count | 30.0 |
| Compound Name | (3S,7S,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Description | 7alpha-hydroxycampesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 7alpha-hydroxycampesterol can be found in fennel, which makes 7alpha-hydroxycampesterol a potential biomarker for the consumption of this food product. |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,7S,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-19,21-26,29-30H,7-15H2,1-6H3/t18-,19-,21+,22?,23?,24?,25-,26?,27+,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C |
| Xlogp | 7.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H48O2 |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all