(25S)-5alpha-cholestan-3beta,6alpha,8beta,15alpha,16beat,26-hexol
PubChem CID: 13845989
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| Compound Synonyms | (25S)-5alpha-cholestan-3beta,6alpha,8beta,15alpha,16beat,26-hexol, SCHEMBL26642899, CHEBI:193403, LMST01010325, (3S,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-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-3,6,8,15,16-pentol |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,5S,6S,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-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-3,6,8,15,16-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C27H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBQJBUSSZCBEON-WNSLYAHASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.526 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.508 |
| Compound Name | (25S)-5alpha-cholestan-3beta,6alpha,8beta,15alpha,16beat,26-hexol |
| 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 | -4.2712850000000016 |
| Inchi | InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m0/s1 |
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients