Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside
PubChem CID: 181943
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| Compound Synonyms | 88673-30-7, Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside, DTXSID301008298, 3-{[2,6-Dideoxy-4-O-(6-deoxyhexopyranosyl)hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3-((2,6-dideoxy-4-O-(6-deoxy-beta-D-glucopyranosyl)-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | O=COCC=C5)CCCCC5C)CO)CCC6CCCC6C)CCCC6)OCCCO)CCO6)C))OCOCC)CCC6O))O))O)))))))))))))))))))))))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[12,14-dihydroxy-3-[4-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H54O12 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Inchi Key | FSKRCOPPXZHDSV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | digoxigenin-3-o-beta-d-digitoxosido-beta-d-glucomethyloside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC(C)OC |
| Compound Name | Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside |
| Exact Mass | 666.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 666.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H54O12/c1-16-28(39)29(40)30(41)32(45-16)47-31-17(2)44-27(14-24(31)36)46-20-7-9-33(3)19(12-20)5-6-22-23(33)13-25(37)34(4)21(8-10-35(22,34)42)18-11-26(38)43-15-18/h11,16-17,19-25,27-32,36-37,39-42H,5-10,12-15H2,1-4H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(CC2O)OC3CCC4(C(C3)CCC5C4CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)C)C)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 Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788185042114