[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID: 54343191
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| Compound Synonyms | SCHEMBL1221844 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Androstane steroids |
| Deep Smiles | CC=O)OC[C@]CCC=O)C=C6C=C[C@@H][C@@H]%10CC[C@][C@H]6CC[C@@H]5OC=O)C)))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(8R,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3C4CCCC4CCC3C2CC1 |
| Inchi Key | UAKXNGMVLKQQQI-RCTKEMKKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | diacetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C=CC, CC(=O)OC, COC(C)=O |
| Compound Name | [(8R,9S,10S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-10-yl]methyl acetate |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| 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/C23H30O5/c1-14(24)27-13-23-11-8-17(26)12-16(23)4-5-18-19-6-7-21(28-15(2)25)22(19,3)10-9-20(18)23/h4-5,12,18-21H,6-11,13H2,1-3H3/t18-,19-,20-,21-,22-,23+/m0/s1 |
| Smiles | CC(=O)OC[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C |
| 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 Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Cullen Corylifolium (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1950571 - 4. Outgoing r'ship
FOUND_INto/from Guizotia Abyssinica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5119209 - 5. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Hexandrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21783696