[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate

C31H48O14 — CID 102528297

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate (PubChem CID 102528297) has the molecular formula C31H48O14 and a molecular weight of 644.71 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate
• PubChem CID: 102528297
• Molecular Formula: C31H48O14
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.30
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate
• SMILES: C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@]13CC(=O)[C@](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)(CC[C@H]12)C3
• InChI: InChI=1S/C31H48O14/c1-28-6-3-7-29(2,27(41)44-25-23(39)21(37)19(35)14(11-32)42-25)16(28)4-8-30-10-18(34)31(13-30,9-5-17(28)30)45-26-24(40)22(38)20(36)15(12-33)43-26/h14-17,19-26,32-33,35-40H,3-13H2,1-2H3/t14-,15-,16+,17+,19-,20-,21+,22+,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1
• InChIKey: FRIGZPCGEQQVKW-IHZLNUQHSA-N
• XLogP: -1.75
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	8
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 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate?

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate (CID 102528297) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate is C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1CC[C@]13CC(=O)[C@](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)(CC[C@H]12)C3.

What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate?

The InChIKey is FRIGZPCGEQQVKW-IHZLNUQHSA-N. The full InChI is InChI=1S/C31H48O14/c1-28-6-3-7-29(2,27(41)44-25-23(39)21(37)19(35)14(11-32)42-25)16(28)4-8-30-10-18(34)31(13-30,9-5-17(28)30)45-26-24(40)22(38)20(36)15(12-33)43-26/h14-17,19-26,32-33,35-40H,3-13H2,1-2H3/t14-,15-,16+,17+,19-,20-,21+,22+,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate?

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate has a molecular weight of 644.71 g/mol, XLogP of -1.75, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13S)-5,9-dimethyl-14-oxo-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-carboxylate is sourced from PubChem (CID 102528297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).