2-Deoxy-alpha-ecdysone, 22-O-benzoate
PubChem CID: 571185
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| Compound Synonyms | RAXMPURNZKMKND-UHFFFAOYSA-N, 2-Deoxy-.alpha.-ecdysone, 22-O-benzoate, 3,14,25-Trihydroxy-6-oxocholest-7-en-22-yl benzoate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2C1CCC1C3CCCCC3C(C)CC21)C1CCCCC1 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | OCCCCCC6)C=O)C=CC6CCCC6O)CCC5CCOC=O)cccccc6))))))))CCCO)C)C)))))C))))))C)))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(CCOC(O)C4CCCCC4)C3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H48O6 |
| Scaffold Graph Node Bond Level | O=C(OCCC1CCC2C3=CC(=O)C4CCCCC4C3CCC12)c1ccccc1 |
| Inchi Key | RAXMPURNZKMKND-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-deoxy-alpha-ecdysone-22-o-benzoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=C(C)C, CO, cC(=O)OC |
| Compound Name | 2-Deoxy-alpha-ecdysone, 22-O-benzoate |
| Exact Mass | 552.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 552.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3 |
| Smiles | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5 |
| 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 Silene Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138