6-Dehydroprogesterone
PubChem CID: 101994
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| Compound Synonyms | 6-Dehydroprogesterone, Pregna-4,6-diene-3,20-dione, 1162-56-7, Delta-6-progesterone, .delta.6-Progesterone, 4,6-Pregnadiene-3,20-dione, Dydrogesterone impurity B, UNII-EF38VA583P, delta6-Progesterone, EF38VA583P, 6-Dehydropregesteron, (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, PROGESTERONE IMPURITY H [EP IMPURITY], DYDROGESTERONE IMPURITY B [EP IMPURITY], MFCD00199858, PROGESTERONE IMPURITY H (EP IMPURITY), DYDROGESTERONE IMPURITY B (EP IMPURITY), SCHEMBL606817, Pregna-4,6-diene-3,20-dione (Delta6-Progesterone), CHEMBL4101936, BCP18804, AKOS015902046, AC-4529, FD32696, AS-15619, CS-0155158, P2623, Pregna-4,6-diene-3,20-dione (?6-Progesterone), Q27277145 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O=CCC[C@]C=C6)C=C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5C=O)C))))))C)))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3C4CCCC4CCC3C2CC1 |
| Inchi Key | JGMOKGBVKVMRFX-LEKSSAKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 12 beta-hydroxypregna-4,6-dien-3,20-dione (v) |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C=CC, CC(C)=O |
| Compound Name | 6-Dehydroprogesterone |
| Exact Mass | 312.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
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