17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol
PubChem CID: 6436075
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| Compound Synonyms | 17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol, 148834-41-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | I/C=C/[C@]O)CC[C@@H][C@]5C)C[C@H]OC))[C@H][C@H]6CCcc6cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,11S,13S,14S,17R)-17-[(E)-2-iodoethenyl]-11-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H27IO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1C2CCC2CCCC21 |
| Inchi Key | CIFNTQYWTVDADN-YLKWUWNVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ginsenan pa |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/I, CO, COC |
| Compound Name | 17alpha-(123I)-Iodovinyl-11beta-methoxyestradiol |
| Exact Mass | 438.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H27IO2/c1-20-13-18(24-2)19-15-6-4-3-5-14(15)7-8-16(19)17(20)9-10-21(20,23)11-12-22/h3-6,11-12,16-19,23H,7-10,13H2,1-2H3/b12-11+/t16-,17-,18-,19+,20-,21+/m0/s1 |
| Smiles | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(/C=C/I)O)CCC4=CC=CC=C34)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7841955