[(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate

C38H58O14 — CID 163068655

About [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate

[(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate (PubChem CID 163068655) has the molecular formula C38H58O14 and a molecular weight of 738.87 g/mol. Its IUPAC name is [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate.

Molecular Properties

• Compound Name: [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate
• PubChem CID: 163068655
• Molecular Formula: C38H58O14
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.38
• IUPAC Name: [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-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]([C@@H]6COC(=O)C6)[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](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C38H58O14/c1-18-32(52-34-31(44)30(43)29(42)25(16-39)51-34)24(46-5)15-28(48-18)50-23-8-10-36(3)22(33(23)49-19(2)40)7-13-38-12-6-21(20-14-27(41)47-17-20)37(4,35(38)45)11-9-26(36)38/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+,32-,33+,34-,36-,37+,38-/m0/s1
• InChIKey: RCKMUBOZEYJZJX-FENJRQQTSA-N
• XLogP: 1.79
• TPSA: 196.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The IUPAC name of [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate (CID 163068655) is [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate.

What is the SMILES notation for [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The canonical SMILES for [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-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]([C@@H]6COC(=O)C6)[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](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

The InChIKey is RCKMUBOZEYJZJX-FENJRQQTSA-N. The full InChI is InChI=1S/C38H58O14/c1-18-32(52-34-31(44)30(43)29(42)25(16-39)51-34)24(46-5)15-28(48-18)50-23-8-10-36(3)22(33(23)49-19(2)40)7-13-38-12-6-21(20-14-27(41)47-17-20)37(4,35(38)45)11-9-26(36)38/h18,20-26,28-34,39,42-44H,6-17H2,1-5H3/t18-,20-,21+,22-,23-,24+,25+,26+,28-,29+,30-,31+,32-,33+,34-,36-,37+,38-/m0/s1.

What are the key properties of [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate?

[(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate has a molecular weight of 738.87 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-[(3R)-5-oxooxolan-3-yl]-5-tetracyclo[11.3.1.01,10.04,9]heptadecanyl] acetate is sourced from PubChem (CID 163068655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).