4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol
PubChem CID: 50990062
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| Compound Synonyms | 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol, 4-a-Methyl-5-a-cholest-7-en-3-b-ol, (1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol, 4-Methylcholest-7-en-3-ol, (1R,2S,5S,6S,7S,11R,15R)-2,6,15-trimethyl-14-((2R)-6-methylheptan-2-yl)tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-9-en-5-ol, (3S,4S,5S,9R,10S,13R,14R)-4,10,13-trimethyl-17-((2R)-6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,4S,5S,9R,10S,13R,14R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4-Methylcholest-7-en-3-ol, (3beta,4alpha)-isomer, 4-.alpha.-Methyl-5-.alpha.-cholest-7-en-3-.beta.-ol, (3ar,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-1-((2r)-6-methylheptan-2-yl)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta(a)phenanthren-7-ol, (3ar,5as,6s,7s,9as,9br,11ar)-6,9a,11a-trimethyl-1-[(2r)-6-methylheptan-2-yl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P56937 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Molecular Formula | C28H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMYZQUNLYGJIHI-DOQVYVCQSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -7.191 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 6.469 |
| Synonyms | 4-a-Methyl-5-a-cholest-7-en-3-b-ol, 4-Α-methyl-5-α-cholest-7-en-3-β-ol, 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol, 4-Methylcholest-7-en-3-ol, 4alpha-Methyl-5alpha-cholest-7-en-3beta-ol, Lophenol, Methostenol, 4-Methylcholest-7-en-3-ol, (3beta,4alpha)-isomer |
| Compound Name | 4-alpha-Methyl-5-alpha-cholest-7-en-3-beta-ol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.487884200000002 |
| 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/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22?,23+,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CCC4[C@H](C)CCCC(C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cholesterols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients