Stigmast-5-en-3-ol, octadecanoate, (3beta)-
PubChem CID: 13828710
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| Compound Synonyms | beta-Sitosteryl stearate, Stigmast-5-en-3-ol, octadecanoate, (3beta)-, 18:0 Sitosteryl ester, 34137-25-2, Stigmast-5-en-3beta-yl octadecanoate, 923PUN8451, UNII-923PUN8451, SITOSTERYL STEARATE, SCHEMBL24015458, DTXSID50187719, CHEBI:196789, .BETA.-SITOSTEROL STEARATE, .BETA.-SITOSTERYL STEARATE, LMST01020048, [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-yl] octadecanoate, Q27896628, STIGMAST-5-EN-3-OL, 3-OCTADECANOATE, (3.BETA.)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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-yl] octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 18.3 |
| Molecular Formula | C47H84O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXGIHLGVUYXAEI-QXKOIZLYSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -8.492 |
| Rotatable Bond Count | 24.0 |
| Logd | 8.406 |
| Compound Name | Stigmast-5-en-3-ol, octadecanoate, (3beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.647 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.647 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 681.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.0209594 |
| Inchi | InChI=1S/C47H84O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h27,36-38,40-44H,8-26,28-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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