(24S)-5Alpha-Cholestane-3Beta,4Beta,6Beta,8,15Beta,24-Hexaol
PubChem CID: 21630080
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| Compound Synonyms | (24S)-5alpha-cholestane-3beta,4beta,6beta,8,15beta,24-hexaol, 168294-60-8, (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol, (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-((2R,5S)-5-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-3,4,6,8,15-pentol, CHEMBL495064, DTXSID40616462 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C27H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYJVXGGOTKOCRF-OSPLPSAJSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.422 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.306 |
| Compound Name | (24S)-5Alpha-Cholestane-3Beta,4Beta,6Beta,8,15Beta,24-Hexaol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.261685000000002 |
| Inchi | InChI=1S/C27H48O6/c1-14(2)17(28)7-6-15(3)16-12-19(30)24-25(16,4)11-9-21-26(5)10-8-18(29)23(32)22(26)20(31)13-27(21,24)33/h14-24,28-33H,6-13H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all