4,4-Dimethylcholesterol
PubChem CID: 15137988
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| Compound Synonyms | 4,4-Dimethylcholesterol, 4,4-Dimethylcholest-5-enol, Cholest-5-en-3.beta.-ol, 4,4-dimethyl-, Cholest-5-en-3-ol, 4,4-dimethyl-, (3.beta.)-, 4,4-Dimethylcholest-5-en-3-.beta.-ol, Cholest-5-en-3beta-ol, 4,4-dimethyl-, CHEMBL4648290, 4,4-Dimethylcholest-5-en-3-ol #, 4,4-Dimethylcholest-5-en-3-beta-ol, Cholest-5-en-3-ol, 4,4-dimethyl-, (3beta)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.4 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DASOUCLGLBPXLC-HMYOJTDCSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -6.899 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.81 |
| Compound Name | 4,4-Dimethylcholesterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.015851600000001 |
| Inchi | InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h14,19-24,26,30H,8-13,15-18H2,1-7H3/t20-,21+,22-,23+,24+,26+,28-,29-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4(C)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients