Rubrosterone
PubChem CID: 12315102
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| Compound Synonyms | Rubrosterone, Rubrosteron, 19466-41-2, 5.beta.-Androst-7-ene-6,17-dione, 2.beta.,3.beta.,14-trihydroxy-, Androst-7-ene-6,17-dione, 2,3,14-trihydroxy-, (2.beta.,3.beta.,5.beta.)-, (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione, ND477TPA7H, (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta(a)phenanthrene-6,17-dione, 2,3,14-Trihydroxyandrost-7-ene-6,17-dione #, CHEMBL2087163, SCHEMBL13649197, AKOS030589873, FS-7139, DA-57569, HY-117484, CS-0066184, Q7376194, 5beta-Androst-7-ene-6,17-dione, 2beta,3beta,14-trihydroxy-, (2.BETA.,3.BETA.,5.BETA.)-2,3,14-TRIHYDROXYANDROST-7-ENE-6,17-DIONE, 2.BETA.,3.BETA.,14.ALPHA.-TRIHYDROXY-5.BETA.-ANDROST-7-ENE-6,17-DIONE |
|---|---|
| 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 | CC1CC2C3CCC(C)C3CCC2C2CCCCC12 |
| Np Classifier Class | Androstane steroids |
| Deep Smiles | O=CC=C[C@@H][C@@][C@H]6C[C@@H]O)[C@H]C6)O)))))C))CC[C@][C@@]6O)CCC5=O)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(O)C3CCC2C2CCCCC12 |
| Classyfire Subclass | Androstane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CC(=O)C4CCCCC4C3CCC12 |
| Inchi Key | OMQCWEJQYPUGJG-DTDIXVHCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | rubrosterone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO |
| Compound Name | Rubrosterone |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| 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/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10-,12-,14+,15-,17+,18+,19+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2=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 Achyranthes Bidentata (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Cyanotis Vaga (Plant) Rel Props:Reference:ISBN:9788185042114