CID 122130677
PubChem CID: 122130677
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | OC=O)CCC=O)OCC=O)[C@@]O)CCCC5C)C[C@H]O)CC6CCC=CC=O)CCC%106C.[Na] |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34NaO8 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 |
| Inchi Key | LGKJVUKNTHOZJH-QNHJWQTFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | hydrocortisone sodium succinate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(=O)O, CC(C)=O, CO, COC(C)=O, [Na] |
| Compound Name | CID 122130677 |
| Exact Mass | 485.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 485.215 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 485.5 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30, /h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30), /t16?,17?,18-,22?,23?,24?,25-, /m0./s1 |
| Smiles | CC12CCC(=O)C=C1CCC3C2[C@H](CC4(C3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O.[Na] |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9780387706375