Viticosterone E
PubChem CID: 11226211
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| Compound Synonyms | Viticosterone E, Viticosteron E, 5.beta.-Cholest-7-en-6-one, 2.beta.,3.beta.,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-, Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-, ((5R,6R)-5,6-dihydroxy-2-methyl-6-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptan-2-yl) acetate, [(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate, 22033-96-1, 20-hydroxyecdysone 25-acetate, CHEMBL3793792, 2,3,14,20,22-Pentahydroxy-6-oxocholest-7-en-25-yl acetate #, 5beta-Cholest-7-en-6-one, 2beta,3beta,14,20,22,25-hexahydroxy-, 25-acetate, (22R)-, Cholest-7-en-6-one, 25-(acetyloxy)-2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | CC=O)OCCC[C@H][C@@][C@H]CC[C@@][C@]5C)CC[C@H]C6=CC=O)[C@H][C@]6C)C[C@H]O)[C@@H]C6)O)))))))))))))O)))))O)C))O))))C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O8 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | DWHBRFSKXQCVDN-FORVDKSSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | viticosterone e |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO, COC(C)=O |
| Compound Name | Viticosterone E |
| Exact Mass | 522.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 522.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O8/c1-16(30)37-25(2,3)10-9-24(34)28(6,35)23-8-12-29(36)18-13-20(31)19-14-21(32)22(33)15-26(19,4)17(18)7-11-27(23,29)5/h13,17,19,21-24,32-36H,7-12,14-15H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
| Smiles | CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O |
| 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 Silene Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138