Methost-8-enol
PubChem CID: 6452640
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| Compound Synonyms | Methost-8-enol, 5241-22-5, 4alpha-Methylcholesta-8-en-3beta-ol, 4alpha-methyl-5alpha-cholest-8-en-3beta-ol, 4alpha-methyl-cholesta-8-enol, 2QNS0PA006, CHEBI:87051, (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, UNII-2QNS0PA006, .DELTA.8-METHOSTENOL, 4-methylcholesta-8-en-3-ol, 4-Methylcholest-8-en-3-ol (3beta,4alpha,5alpha)-, 4a-Methylcholesta-8-en-3b-ol, CHEMBL489539, 4.ALPHA.-METHYLZYMOSTENOL, Cholest-8-en-3-ol, 4-methyl-, (3beta,4alpha,5alpha)-, DTXSID001290997, LMST01010197, 4a-methyl-24(25)-dihydrozymosterol, 4alpha-methyl-5alpha-cholesta-8-en-3-ol, Q27159336, (3I(2),4I+/-,5I+/-)-4-Methylcholest-8-en-3-ol, 4.ALPHA.-METHYL-5.ALPHA.-CHOLEST-8-EN-3.BETA.-OL, 4.ALPHA.-METHYL-5.ALPHA.-CHOLEST-8(9)-EN-3.BETA.-OL, 5.ALPHA.-CHOLEST-8-EN-3.BETA.-OL, 4.ALPHA.-METHYL-, CHOLEST-8-EN-3-OL, 4-METHYL-, (3.BETA.,4.ALPHA.,5.ALPHA.)- |
|---|---|
| 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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCEZIHJVTBQOLS-YIJYGBTNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9285714285714286 |
| Logs | -6.902 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.674 |
| Synonyms | 4alpha-Methylcholesta-8-en-3beta-ol, Methost-8-enol, 4a-Methylcholesta-8-en-3b-ol, 4Α-methylcholesta-8-en-3β-ol, 4a-Methyl-5a-cholest-8-en-3b-ol, 4Α-methyl-5α-cholest-8-en-3β-ol, 4alpha-methyl cholesta-8-enol, 4α-methyl-cholest-8-enol, 4α-methylcholest-8-enol, 4α-methylcholesta-8-enol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Methost-8-enol |
| Kingdom | Organic compounds |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.305184200000001 |
| Inchi | InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholesterols and derivatives |
| Np Classifier Superclass | Steroids |
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