Cholesta-8-en-3beta,5alpha,6alpha,25-tetrol
PubChem CID: 11546567
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cholesta-8-en-3beta,5alpha,6alpha,25-tetrol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5R,6S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H46O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKHIHQSRFVSUFP-YGKCLOMRSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.037 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.071 |
| Compound Name | Cholesta-8-en-3beta,5alpha,6alpha,25-tetrol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 434.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7311982000000015 |
| Inchi | InChI=1S/C27H46O4/c1-17(7-6-12-24(2,3)30)20-8-9-21-19-15-23(29)27(31)16-18(28)10-14-26(27,5)22(19)11-13-25(20,21)4/h17-18,20-21,23,28-31H,6-16H2,1-5H3/t17-,18+,20-,21+,23+,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C[C@@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients