Purprogenin
PubChem CID: 12314764
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| Compound Synonyms | 10005-77-3, Purprogenin, 3beta,14beta,15alpha-Trihydroxypregn-5-ene-12,20-dione, (3S,8R,9S,10R,13R,14S,15S,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one, BCXDCCMNJODXDN-LDLFOAAXSA-N, 14.beta.-Pregn-5-ene-12,20-dione, 3.beta.,14,15.alpha.-trihydroxy-, Pregn-5-ene-12,20-dione, 3,14,15-trihydroxy-, (3.beta.,14.beta.,15.alpha.)-, 3,14,15-Trihydroxypregn-5-ene-12,20-dione-, (3.beta.,14.beta.,15.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCCC3CCC2C2CCCC12 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC=O)[C@][C@]6O)[C@@H]O)C[C@@H]5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCCC12 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8R,9S,10R,13R,14S,15S,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O5 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3=CCC2C2CCCC12 |
| Inchi Key | BCXDCCMNJODXDN-LDLFOAAXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | purprogenin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO |
| Compound Name | Purprogenin |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O5/c1-11(22)15-9-18(25)21(26)14-5-4-12-8-13(23)6-7-19(12,2)16(14)10-17(24)20(15,21)3/h4,13-16,18,23,25-26H,5-10H2,1-3H3/t13-,14+,15+,16-,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1C[C@@H]([C@]2([C@@]1(C(=O)C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)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 Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788185042053