Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)-
PubChem CID: 14681481
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| Compound Synonyms | 3-Ethyl-3-hydroxy-5alpha-androstan-17-one, Androstan-17-one, 3-ethyl-3-hydroxy-, (5.alpha.)-, SCHEMBL22090606, SPKGPDRGORWGNP-SISSWOJJSA-N, 3-Ethyl-3-hydroxyandrostan-17-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Androstane steroids |
| Deep Smiles | CCCO)CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C1CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5S,8R,9S,10S,13S,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H34O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C1CCC1C3CCCCC3CCC21 |
| Inchi Key | SPKGPDRGORWGNP-SISSWOJJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | androstan-17-one-3-ethyl-3-hydroxy |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Androstan-17-one, 3-ethyl-3-hydroxy-, (5alpha)- |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H34O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-17,23H,4-13H2,1-3H3/t14-,15-,16-,17-,19-,20-,21?/m0/s1 |
| Smiles | CCC1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1417060