5alpha-Cholestan-3beta-ol, 2-methylene-
PubChem CID: 22213932
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| Compound Synonyms | 5.alpha.-Cholestan-3.beta.-ol, 2-methylene-, 2-Methylenecholestan-3-ol #, Cholestan-3-ol, 2-methylene-, (3.beta.,5.alpha.)-, ABRWCGWMRMPLID-HMUOIZGVSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3C4CCCC4CCC3C2C1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC=C)[C@@H]C6)O)))))))))))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCC2CCC3C4CCCC4CCC3C2C1 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-methylidene-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCC3C4CCCC4CCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABRWCGWMRMPLID-HMUOIZGVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -7.084 |
| Rotatable Bond Count | 5.0 |
| Logd | 7.017 |
| Synonyms | cholestan-3-ol, 2-methylene-, (3.beta., 5.alpha) |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 5alpha-Cholestan-3beta-ol, 2-methylene- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 400.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.758784200000001 |
| Inchi | InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-19,21-26,29H,4,7-17H2,1-3,5-6H3/t19-,21+,22+,23-,24+,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC(=C)[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1588172 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all