Methostenol
PubChem CID: 440562
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| Compound Synonyms | Methostenol, (3S,4S,10S,13R)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4alpha-Methyl-5alpha-cholesta-7-en-3beta-ol, (3S,4S,10S,13R)-4,10,13-trimethyl-17-(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, CHEBI:6836, (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, 4a-Methyl-5a-cholesta-7-en-3b-ol, C05111, Q27107340 |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S,10S,13R)-4,10,13-trimethyl-17-(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 |
| Xlogp | 8.7 |
| Molecular Formula | C28H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMYZQUNLYGJIHI-CEYCLBAKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -7.179 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.793 |
| Compound Name | Methostenol |
| 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-/m0/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2(C1CC=C3C2CC[C@]4(C3CCC4C(C)CCCC(C)C)C)C)O |
| 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