17-(5,6-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID: 5320469
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| Compound Synonyms | Pentahydroxybufostane, SCHEMBL16227268, CHEBI:229191, 17-(5,6-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(5,6-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C28H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDFRSFHKPZDWHE-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.61 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.837 |
| Compound Name | 17-(5,6-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9029586000000016 |
| Inchi | InChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3 |
| Smiles | CC(CCC(C)(C(C)(C)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients