[(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C40H64O16 — CID 129354326

About [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 129354326) has the molecular formula C40H64O16 and a molecular weight of 800.94 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• PubChem CID: 129354326
• Molecular Formula: C40H64O16
• Molecular Weight: 800.94 g/mol
• Exact Mass: 800.42
• IUPAC Name: [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• 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](C)[C@H](O)[C@H]4C)[C@@H]2CC[C@@]1(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C40H64O16/c1-18-13-39-11-7-24-37(4,9-6-10-38(24,5)36(50)55-33-20(3)26(44)19(2)21(14-41)51-33)25(39)8-12-40(18,17-39)56-35-32(30(48)28(46)23(16-43)53-35)54-34-31(49)29(47)27(45)22(15-42)52-34/h19-35,41-49H,1,6-17H2,2-5H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,37-,38-,39-,40-/m1/s1
• InChIKey: ZBXJPXVJLBZBLI-ROGYLKRCSA-N
• XLogP: -0.39
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.94
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 129354326) is [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

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

The canonical SMILES for [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate 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](C)[C@H](O)[C@H]4C)[C@@H]2CC[C@@]1(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3.

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

The InChIKey is ZBXJPXVJLBZBLI-ROGYLKRCSA-N. The full InChI is InChI=1S/C40H64O16/c1-18-13-39-11-7-24-37(4,9-6-10-38(24,5)36(50)55-33-20(3)26(44)19(2)21(14-41)51-33)25(39)8-12-40(18,17-39)56-35-32(30(48)28(46)23(16-43)53-35)54-34-31(49)29(47)27(45)22(15-42)52-34/h19-35,41-49H,1,6-17H2,2-5H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,37-,38-,39-,40-/m1/s1.

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

[(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 800.94 g/mol, XLogP of -0.39, 9 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-4-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl] (1R,4R,5R,9S,10R,13R)-13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 129354326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).