5-[9-Hydroxy-9-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 102145456
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCCCCCCCCC2CCC(C3CCCC3)C2)C1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCCCCCO5)CCCCO5)CCCCCCCCCCCCC=O)O5))CC=O)C))))))))))))))O))))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[9-hydroxy-9-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O7 |
| Scaffold Graph Node Bond Level | O=C1CCC(CCCCCCCCCC2CCC(C3CCCO3)O2)O1 |
| Inchi Key | XNEFYQGSRCIPKN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 23.0 |
| Synonyms | isomolvizarin 1 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC, COC(C)=O |
| Compound Name | 5-[9-Hydroxy-9-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one |
| Exact Mass | 594.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 594.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28-25-27(24-26(2)36)35(39)40-28/h27-34,37-38H,3-25H2,1-2H3 |
| Smiles | CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCC3CC(C(=O)O3)CC(=O)C)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:ISBN:9788185042145