3-[(1S,4R,6S,9S,10R,13R,14R)-6-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
PubChem CID: 101338814
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC34CCC5CC(CC6CCCCC6)CCC5C3CCC2C4C)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@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4O)CO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 3-[(1S,4R,6S,9S,10R,13R,14R)-6-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4=O)CO1 |
| Inchi Key | SWTJRDUVJNXNMX-FDZAREAZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cerleaside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO, COC, CO[C@@H](C)OC |
| Compound Name | 3-[(1S,4R,6S,9S,10R,13R,14R)-6-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one |
| Exact Mass | 532.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 532.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O8/c1-16-23(32)25(35-4)24(33)26(37-16)38-19-6-9-28(2)18(14-19)5-11-30-12-7-20(17-13-22(31)36-15-17)29(3,27(30)34)10-8-21(28)30/h13,16,18-21,23-26,32-33H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+,26-,28-,29+,30-/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@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)O)OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788185042145