4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one

C46H72O18 — CID 101261671

About 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one

4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one (PubChem CID 101261671) has the molecular formula C46H72O18 and a molecular weight of 913.06 g/mol. Its IUPAC name is 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one.

Molecular Properties

• Compound Name: 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one
• PubChem CID: 101261671
• Molecular Formula: C46H72O18
• Molecular Weight: 913.06 g/mol
• Exact Mass: 912.47
• IUPAC Name: 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one
• SMILES: CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]5CC4COC(=O)C4)CC[C@H]3[C@H]2CC(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/C46H72O18/c1-21(48)14-25-26-7-13-46-12-6-24(15-23-16-32(49)58-19-23)44(3,43(46)56)11-9-31(46)45(26,4)10-8-27(25)61-33-17-28(57-5)40(22(2)60-33)64-42-39(55)37(53)35(51)30(63-42)20-59-41-38(54)36(52)34(50)29(18-47)62-41/h22-31,33-42,47,50-55H,6-20H2,1-5H3/t22-,23?,24-,25-,26+,27+,28-,29-,30-,31+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44-,45+,46-/m1/s1
• InChIKey: HYMQFDBTXAYBRB-IOOYKFFUSA-N
• XLogP: 0.67
• TPSA: 266.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.06
LogP ≤ 5	0.67
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-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one?

The IUPAC name of 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one (CID 101261671) is 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one.

What is the SMILES notation for 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one?

The canonical SMILES for 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one is CO[C@@H]1C[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@@]5(C)C(=O)[C@]4(CC[C@@H]5CC4COC(=O)C4)CC[C@H]3[C@H]2CC(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 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one?

The InChIKey is HYMQFDBTXAYBRB-IOOYKFFUSA-N. The full InChI is InChI=1S/C46H72O18/c1-21(48)14-25-26-7-13-46-12-6-24(15-23-16-32(49)58-19-23)44(3,43(46)56)11-9-31(46)45(26,4)10-8-27(25)61-33-17-28(57-5)40(22(2)60-33)64-42-39(55)37(53)35(51)30(63-42)20-59-41-38(54)36(52)34(50)29(18-47)62-41/h22-31,33-42,47,50-55H,6-20H2,1-5H3/t22-,23?,24-,25-,26+,27+,28-,29-,30-,31+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44-,45+,46-/m1/s1.

What are the key properties of 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one?

4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one has a molecular weight of 913.06 g/mol, XLogP of 0.67, 13 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,4S,5R,6S,9S,10S,13R,14R)-6-[(2S,4R,5R,6R)-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-5-(2-oxopropyl)-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]methyl]oxolan-2-one is sourced from PubChem (CID 101261671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).