3-[6-(5-hydroxy-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: 434211
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| Compound Synonyms | OLEASIDE A, 69686-84-6, 3-[6-(5-hydroxy-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, NSC345646, 3beta-[(2,6-Dideoxy-3-O-methyl-beta-D-lyxo-hexopyranosyl)oxy]-14-oxo-8,15-cyclo-14,15-seco-5beta-card-20(22)-enolide, CHEMBL1966393, DTXSID00989846, UCA68684, AKOS037515155, NSC-345646, DA-66323, 10,12b-Dimethyl-13-oxo-9-(5-oxo-2,5-dihydrofuran-3-yl)tetradecahydro-1H-6a,10-methanocycloocta[a]naphthalen-3-yl 2,6-dideoxy-3-O-methylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC34CCC5CC(CC6CCCCC6)CCC5C3CCC2C4C)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCCOCCCCCC6)CCCC6CCCC6=O))C)CCC8))C=CC=O)OC5))))))))))))))C))))))OCC6O))C |
| Heavy Atom Count | 37.0 |
| 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 | 977.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[6-(5-hydroxy-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 | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O7 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC34CCC5CC(OC6CCCCO6)CCC5C3CCC2C4=O)CO1 |
| Inchi Key | DFDVWAJDFYYBAC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | oleaside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=CC(=O)OC1, CO, COC, COC(C)OC |
| Compound Name | 3-[6-(5-hydroxy-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 | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)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 Nerium Oleander (Plant) Rel Props:Reference:ISBN:9788172362461