(25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol
PubChem CID: 13846000
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| Compound Synonyms | (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol, SCHEMBL26642648, CHEBI:187762, LMST01010326, (25S)-5alpha-Cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octaol, 100019-24-7, (3S,4R,5R,6R,7R,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-3,4,6,7,8,15,16-heptol, Cholestane-3,4,6,7,8,15,16,26-octol, (3beta,4beta,5alpha,6alpha,7alpha,15alpha,16beta,25S)- |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (3S,4R,5R,6R,7R,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-3,4,6,7,8,15,16-heptol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C27H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYOXQPQXOVKJIA-XBHPCWOHSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.757 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.292 |
| Compound Name | (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.241172600000001 |
| Inchi | InChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,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@@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)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