[(1S,2R,3R,5R)-3-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-5-[(2S)-1-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
PubChem CID: 101942514
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Open-chain polyketides |
| Deep Smiles | O=CC[C@H]/C=CC))/C=O)))CC=O)OC[C@@H][C@@H]C[C@H][C@@H][C@H]5COC=O)C[C@@H]/C=CC))/C=O)))CC=O)))))))))C))OC=O)C[C@H]/C=CC))/C=O)))CC=O))))))))))CO |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3R,5R)-3-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-5-[(2S)-1-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H50O13 |
| Scaffold Graph Node Bond Level | C1CCCC1 |
| Inchi Key | FDCPUIVKFDPIQU-JAGCCVTESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | sambacein i |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=O, CC(=O)OC, CC=O, CO, COC(C)=O |
| Compound Name | [(1S,2R,3R,5R)-3-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-5-[(2S)-1-[(E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate |
| Exact Mass | 702.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 702.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H50O13/c1-5-25(18-41)28(8-11-38)14-35(45)48-22-31(21-44)32-17-34(50-37(47)16-30(10-13-40)27(7-3)20-43)24(4)33(32)23-49-36(46)15-29(9-12-39)26(6-2)19-42/h5-7,11-13,18-20,24,28-34,44H,8-10,14-17,21-23H2,1-4H3/b25-5-,26-6-,27-7-/t24-,28+,29+,30+,31+,32+,33-,34-/m1/s1 |
| Smiles | C/C=C(/C=O)\[C@@H](CC=O)CC(=O)OC[C@@H]1[C@H]([C@@H](C[C@H]1[C@@H](CO)COC(=O)C[C@H](CC=O)/C(=C\C)/C=O)OC(=O)C[C@H](CC=O)/C(=C\C)/C=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Azoricum (Plant) Rel Props:Reference:ISBN:9770972795006