22S-hydroxysitosterol
PubChem CID: 52931403
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| Compound Synonyms | 22S-hydroxysitosterol, 22-OH-sitosterol, stigmast-5-en-3beta,22S-diol, (22alpha)-hydroxy-sitosterol, (22S)-hydroxysitosterol, 22-OH-SIT, (22S)-22-hydroxysitosterol, CHEMBL4103057, SCHEMBL21955573, CHEBI:187980, LMST01040195, (22S)-stigmast-5-ene-3beta,22-diol, (1R,3aS,3bS,7S,9aR,9bS,11aS)-1-[(2S,3S,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-2,3,3a,3b,4,6,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C29H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCZQDKIUGZGCAN-REJZWNMHSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.055 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.558 |
| Compound Name | 22S-hydroxysitosterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1481454000000015 |
| Inchi | InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 |
| Smiles | CC[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Neopulchella (Plant) Rel Props:Source_db:cmaup_ingredients