3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
PubChem CID: 101630857
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 265.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC34CC35CCC3CC(CC6CCC(CC7CCCC(CCC8CCCCC8)C7)CC6)CCC3C5CCC24)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@@H][C@@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@][C@]6O7)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))O[C@@H][C@@H]6O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H64O18 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC34OC35CCC3CC(OC6CCC(OC7CCCC(COC8CCCCO8)O7)CO6)CCC3C5CCC24)CO1 |
| Inchi Key | NHKSOXLLXSSPRN-BVPVVMNGSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | adynerigenin-beta-odorotrioside |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one |
| Exact Mass | 856.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.409 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 856.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H64O18/c1-18-34(59-37-32(50)30(48)28(46)24(58-37)17-54-36-31(49)29(47)27(45)23(15-43)57-36)35(52-4)33(51)38(55-18)56-21-6-9-39(2)20(14-21)5-11-41-25(39)8-10-40(3)22(7-12-42(40,41)60-41)19-13-26(44)53-16-19/h13,18,20-25,27-38,43,45-51H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-/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)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)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 Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788185042145