[(2R,3R,4R,5S,6R)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID: 21550554
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)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)CCCC6CC[C@]C6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@@H][C@@H]6O))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5S,6R)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H46O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Inchi Key | UIOPCIPXZFHRFW-VVKOIINWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | peruvoside-2'-monoacetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC |
| Compound Name | [(2R,3R,4R,5S,6R)-2-[[(3S,5R,10R,13R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Exact Mass | 590.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H46O10/c1-17-26(36)27(38-4)28(41-18(2)34)29(40-17)42-21-7-11-31(16-33)20(14-21)5-6-24-23(31)8-10-30(3)22(9-12-32(24,30)37)19-13-25(35)39-15-19/h13,16-17,20-24,26-29,36-37H,5-12,14-15H2,1-4H3/t17-,20-,21+,22?,23?,24?,26+,27-,28-,29+,30-,31-,32?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5(C4(CCC5C6=CC(=O)OC6)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 |
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