15R-PGA2 methyl ester, 15-acetate
PubChem CID: 42607302
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 15R-PGA2 methyl ester, 15-acetate, 15R-Prostaglandin A2 methyl ester, 15-acetate, methyl 9-oxo-11R-hydroxy-15R-acetoxy-5Z,10,13E-prostatrienoate, CHEBI:168746, LMFA03010202, methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate |
|---|---|
| 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 | CC1CCCC1 |
| Np Classifier Class | Isoprostanes, Prostaglandins |
| Deep Smiles | CCCCC[C@@H]OC=O)C)))/C=C/[C@H]C=CC=O)[C@@H]5C/C=CCCCC=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Eicosanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (Z)-7-[(1R,2S)-2-[(E,3R)-3-acetyloxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Inchi Key | KURMKPDMINCWHJ-QPBHISEGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | prostaglandin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, C/C=CC, CC(=O)OC, COC(C)=O, O=C1C=CCC1 |
| Compound Name | 15R-PGA2 methyl ester, 15-acetate |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1 |
| Smiles | CCCCC[C@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Eicosanoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788172360818