(2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one
PubChem CID: 102153564
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| Compound Synonyms | Squamosten A, CHEBI:192236, DTXSID301100579, 155834-22-3, (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-uran-5-one, (5S)-5-Methyl-3-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-tetrahydro-5-[(1R,4Z)-1-hydroxy-4-pentadecen-1-yl]-2-furanyl]tridecyl]-2(5H)-furanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCCC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCC/C=CCC[C@H][C@H]CC[C@@H]O5)[C@@H]CC[C@@H]CCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O)))))))))O))))O))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCCC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H66O7 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1 |
| Inchi Key | XHKLAUPULLMCQU-WGNRZNTBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 27.0 |
| Synonyms | squamosten a |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, CC1=CCOC1=O, CO, COC |
| Compound Name | (2S)-2-methyl-4-[(2R,10R,13R)-2,10,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-13-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h12,16,27,29,31-36,38-41H,3-11,13-15,17-26,28H2,1-2H3/b16-12-/t29-,31+,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H](CCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788185042145