3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid

C47H72O26 — CID 169294586

About 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 169294586) has the molecular formula C47H72O26 and a molecular weight of 1053.07 g/mol. Its IUPAC name is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 169294586
• Molecular Formula: C47H72O26
• Molecular Weight: 1053.07 g/mol
• Exact Mass: 1052.43
• IUPAC Name: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CCC1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C47H72O26/c1-18-12-46-9-5-23-44(2,7-4-8-45(23,3)43(64)72-41-36(63)33(60)29(56)22(69-41)16-65-26(53)11-25(51)52)24(46)6-10-47(18,17-46)73-42-38(71-40-35(62)32(59)28(55)20(14-49)67-40)37(30(57)21(15-50)68-42)70-39-34(61)31(58)27(54)19(13-48)66-39/h19-24,27-42,48-50,54-63H,1,4-17H2,2-3H3,(H,51,52)/t19-,20-,21-,22-,23+,24+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,44-,45-,46-,47?/m1/s1
• InChIKey: FLVZVGYMLPTMIM-XNHYSRGCSA-N
• XLogP: -5.09
• TPSA: 417.50 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.07
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid (CID 169294586) is 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CCC1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3.

What is the InChIKey of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is FLVZVGYMLPTMIM-XNHYSRGCSA-N. The full InChI is InChI=1S/C47H72O26/c1-18-12-46-9-5-23-44(2,7-4-8-45(23,3)43(64)72-41-36(63)33(60)29(56)22(69-41)16-65-26(53)11-25(51)52)24(46)6-10-47(18,17-46)73-42-38(71-40-35(62)32(59)28(55)20(14-49)67-40)37(30(57)21(15-50)68-42)70-39-34(61)31(58)27(54)19(13-48)66-39/h19-24,27-42,48-50,54-63H,1,4-17H2,2-3H3,(H,51,52)/t19-,20-,21-,22-,23+,24+,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,44-,45-,46-,47?/m1/s1.

What are the key properties of 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 1053.07 g/mol, XLogP of -5.09, 15 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169294586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).