[(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate

C44H66O19 — CID 162878795

About [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate

[(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate (PubChem CID 162878795) has the molecular formula C44H66O19 and a molecular weight of 898.99 g/mol. Its IUPAC name is [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate.

Molecular Properties

• Compound Name: [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate
• PubChem CID: 162878795
• Molecular Formula: C44H66O19
• Molecular Weight: 898.99 g/mol
• Exact Mass: 898.42
• IUPAC Name: [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate
• SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C44H66O19/c1-19-37(63-40-36(53)34(51)32(49)27(62-40)18-57-39-35(52)33(50)31(48)26(16-45)61-39)25(55-5)15-30(58-19)60-24-8-10-42(3)23(38(24)59-20(2)46)7-13-44-12-6-22(21-14-29(47)56-17-21)43(4,41(44)54)11-9-28(42)44/h14,19,22-28,30-40,45,48-53H,6-13,15-18H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+,28+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,42-,43+,44+/m0/s1
• InChIKey: UTLCYLWFMDQSCF-KRYRNKLVSA-N
• XLogP: -0.46
• TPSA: 275.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.99
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The IUPAC name of [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate (CID 162878795) is [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate.

What is the SMILES notation for [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The canonical SMILES for [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]45CC[C@H](C6=CC(=O)OC6)[C@@](C)(CC[C@@H]43)C5=O)[C@H]2OC(C)=O)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The InChIKey is UTLCYLWFMDQSCF-KRYRNKLVSA-N. The full InChI is InChI=1S/C44H66O19/c1-19-37(63-40-36(53)34(51)32(49)27(62-40)18-57-39-35(52)33(50)31(48)26(16-45)61-39)25(55-5)15-30(58-19)60-24-8-10-42(3)23(38(24)59-20(2)46)7-13-44-12-6-22(21-14-29(47)56-17-21)43(4,41(44)54)11-9-28(42)44/h14,19,22-28,30-40,45,48-53H,6-13,15-18H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+,28+,30-,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,42-,43+,44+/m0/s1.

What are the key properties of [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

[(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate has a molecular weight of 898.99 g/mol, XLogP of -0.46, 11 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,6S,9R,10R,13R,14R)-6-[(2S,4R,5S,6S)-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-9,13-dimethyl-17-oxo-14-(5-oxo-2H-furan-3-yl)-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate is sourced from PubChem (CID 162878795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).