Cerbertin
PubChem CID: 441851
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| Compound Synonyms | Cerbertin, 7227-00-1, DTXSID00331644, C08857, [(2R,3S,4R,5S,6S)-2-[[(1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate, AC1L9BRT, ((2R,3S,4R,5S,6S)-2-(((1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-3-oxapentacyclo(8.8.0.02,4.05,9.013,18)octadecan-15-yl)oxy)-5-hydroxy-4-methoxy-6-methyloxan-3-yl) acetate, (2S,3R,4S,5S,6R)-5-Hydroxy-2-(((1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-9-hydroxy-5,18-dimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-3-oxapentacyclo(8.8.0.0,.0,.0,)octadecan-15-yl)oxy)-4-methoxy-6-methyloxan-3-yl acetic acid, (2S,3R,4S,5S,6R)-5-Hydroxy-2-{[(1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-9-hydroxy-5,18-dimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-3-oxapentacyclo[8.8.0.0,.0,.0,]octadecan-15-yl]oxy}-4-methoxy-6-methyloxan-3-yl acetic acid, CHEBI:3555, DTXCID50282738, Q27106129 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C4CCC5CC(CC6CCCCC6)CCC5C4C4CC4C23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H][C@H]OC=O)C)))[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6[C@@H]O[C@@H]3[C@][C@]7O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))C=O)))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-2-[[(1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C4CCC5CC(OC6CCCCO6)CCC5C4C4OC4C23)CO1 |
| Inchi Key | NIVUJUXAQJVVHT-SXAYMNBUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cerbertin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC, C[C@@H]1O[C@@H]1C |
| Compound Name | Cerbertin |
| Exact Mass | 604.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 604.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@@H]6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788172360481