[4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

C44H68O18 — CID 3487652

About [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

[4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 3487652) has the molecular formula C44H68O18 and a molecular weight of 885.01 g/mol. Its IUPAC name is [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• PubChem CID: 3487652
• Molecular Formula: C44H68O18
• Molecular Weight: 885.01 g/mol
• Exact Mass: 884.44
• IUPAC Name: [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
• SMILES: COC1CC(OCC2OC(OCC3OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)C(O)C(O)C3O)C(O)C(O)C2O)OC(C)C1OC(C)=O
• InChI: InChI=1S/C44H68O18/c1-20-39(59-21(2)45)28(54-5)16-32(58-20)56-18-29-33(47)35(49)37(51)40(61-29)57-19-30-34(48)36(50)38(52)41(62-30)60-24-8-11-42(3)23(15-24)6-7-27-26(42)9-12-43(4)25(10-13-44(27,43)53)22-14-31(46)55-17-22/h14,20,23-30,32-41,47-53H,6-13,15-19H2,1-5H3
• InChIKey: CCSWYOJQEOHQDS-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.01
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The IUPAC name of [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 3487652) is [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

What is the SMILES notation for [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The canonical SMILES for [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is COC1CC(OCC2OC(OCC3OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)C(O)C(O)C3O)C(O)C(O)C2O)OC(C)C1OC(C)=O.

What is the InChIKey of [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

The InChIKey is CCSWYOJQEOHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O18/c1-20-39(59-21(2)45)28(54-5)16-32(58-20)56-18-29-33(47)35(49)37(51)40(61-29)57-19-30-34(48)36(50)38(52)41(62-30)60-24-8-11-42(3)23(15-24)6-7-27-26(42)9-12-43(4)25(10-13-44(27,43)53)22-14-31(46)55-17-22/h14,20,23-30,32-41,47-53H,6-13,15-19H2,1-5H3.

What are the key properties of [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?

[4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 885.01 g/mol, XLogP of 0.36, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[14-hydroxy-10,13-dimethyl-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]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 3487652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).