3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C50H74O29 — CID 169294587

About 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 169294587) has the molecular formula C50H74O29 and a molecular weight of 1139.11 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 169294587
• Molecular Formula: C50H74O29
• Molecular Weight: 1139.11 g/mol
• Exact Mass: 1138.43
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[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]1O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C50H74O29/c1-19-13-49-9-5-24-47(2,7-4-8-48(24,3)46(69)78-44-40(36(65)30(59)20(14-51)72-44)76-42-38(67)34(63)32(61)22(74-42)16-70-28(57)11-26(53)54)25(49)6-10-50(19,18-49)79-45-41(37(66)31(60)21(15-52)73-45)77-43-39(68)35(64)33(62)23(75-43)17-71-29(58)12-27(55)56/h20-25,30-45,51-52,59-68H,1,4-18H2,2-3H3,(H,53,54)(H,55,56)/t20-,21-,22-,23-,24+,25+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47-,48-,49-,50?/m1/s1
• InChIKey: PGHKDLIAUGGVBN-KZHWYTKUSA-N
• XLogP: -5.06
• TPSA: 460.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.11
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 169294587) is 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

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

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is PGHKDLIAUGGVBN-KZHWYTKUSA-N. The full InChI is InChI=1S/C50H74O29/c1-19-13-49-9-5-24-47(2,7-4-8-48(24,3)46(69)78-44-40(36(65)30(59)20(14-51)72-44)76-42-38(67)34(63)32(61)22(74-42)16-70-28(57)11-26(53)54)25(49)6-10-50(19,18-49)79-45-41(37(66)31(60)21(15-52)73-45)77-43-39(68)35(64)33(62)23(75-43)17-71-29(58)12-27(55)56/h20-25,30-45,51-52,59-68H,1,4-18H2,2-3H3,(H,53,54)(H,55,56)/t20-,21-,22-,23-,24+,25+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47-,48-,49-,50?/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1139.11 g/mol, XLogP of -5.06, 18 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(1R,4S,5R,9S,10R)-13-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 169294587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).