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

C35H52O16 — CID 170289752

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

3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 170289752) has the molecular formula C35H52O16 and a molecular weight of 728.79 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 170289752
• Molecular Formula: C35H52O16
• Molecular Weight: 728.79 g/mol
• Exact Mass: 728.33
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C35H52O16/c1-16-12-34-9-5-19-32(2,20(34)6-10-35(16,15-34)51-30-28(45)25(42)23(40)17(13-36)48-30)7-4-8-33(19,3)31(46)50-29-27(44)26(43)24(41)18(49-29)14-47-22(39)11-21(37)38/h17-20,23-30,36,40-45H,1,4-15H2,2-3H3,(H,37,38)/t17-,18-,19+,20+,23-,24-,25+,26+,27-,28-,29+,30+,32-,33-,34-,35-/m1/s1
• InChIKey: YLGYTHBHEBHQJT-WTKSFAJTSA-N
• XLogP: -0.74
• TPSA: 259.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.79
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 170289752) is 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

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

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]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](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3.

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

The InChIKey is YLGYTHBHEBHQJT-WTKSFAJTSA-N. The full InChI is InChI=1S/C35H52O16/c1-16-12-34-9-5-19-32(2,20(34)6-10-35(16,15-34)51-30-28(45)25(42)23(40)17(13-36)48-30)7-4-8-33(19,3)31(46)50-29-27(44)26(43)24(41)18(49-29)14-47-22(39)11-21(37)38/h17-20,23-30,36,40-45H,1,4-15H2,2-3H3,(H,37,38)/t17-,18-,19+,20+,23-,24-,25+,26+,27-,28-,29+,30+,32-,33-,34-,35-/m1/s1.

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

3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 728.79 g/mol, XLogP of -0.74, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[(1R,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 170289752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).