16alpha-Hydroxyprogesterone
PubChem CID: 243761
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| Compound Synonyms | 438-07-3, 16alpha-Hydroxyprogesterone, 16, A-Hydroxy Progesterone, 16alpha-Hydroxy Progesterone, 16.alpha.-Hydroxyprogesterone, UNII-Y7JT9A46EO, 16-ALPHA-HYDROXYPROGESTERONE, 16alpha-hydroxyprogesterone1, Y7JT9A46EO, NSC 53910, NSC 523249, 16alpha-Hydroxypregn-4-ene-3,20-dione, CHEBI:15826, 16a-Hydroxy Progesterone, NSC-53910, NSC-523249, Pregn-4-ene-3,20-dione, 16.alpha.-hydroxy-, DTXSID001017030, (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, Pregn-4-ene-3,20-dione, 16-hydroxy-, (16.alpha.)-, 16.ALPHA.-HYDROXY-4-PREGNENE-3,20-DIONE, 16-Hydroxypregn-4-ene-3,20-dione-, (16.alpha.)-, 16.ALPHA.-HYDROXY-.DELTA.4-PREGNENE-3,20-DIONE, 16a-hydroxyprogesterone, Pregn-4-ene-3, 16.alpha.-hydroxy-, Pregn-4-ene-3, 16-hydroxy-, (16.alpha.)-, 16alpha-Hydroxy-4-pregnene-3,20-dione, 16alpha-Hydroxy-Delta4-pregnene-3,20-dione, SCHEMBL638332, CHEMBL1908005, DTXCID901475221, NSC53910, LMST02030182, NSC523249, 16a-hydroxy-4-pregnene-3,20-dione, HY-131654, Pregn-4-ene-3,20-dione, 16alpha-hydroxy-, 16-Hydroxypregn-4-ene-3,20-dione-, (16alpha)-, Pregn-4-ene-3,20-dione, 16-hydroxy-, (16alpha)-, Q27098246 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O=CCC[C@]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5C=O)C)))O))))C)))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 |
| Inchi Key | LOVNYFVWYTXDRE-RMWFXKKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 16-alpha-hydroxy-pregn-4-en-3-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO |
| Compound Name | 16alpha-Hydroxyprogesterone |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| 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/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 |
| Smiles | CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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 Commiphora Wightii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279