3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid

C57H98O24 — CID 72800506

About 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid

3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid (PubChem CID 72800506) has the molecular formula C57H98O24 and a molecular weight of 1167.39 g/mol. Its IUPAC name is 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 72800506
• Molecular Formula: C57H98O24
• Molecular Weight: 1167.39 g/mol
• Exact Mass: 1166.64
• IUPAC Name: 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid
• SMILES: CCCCC(=O)OC1CC(OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC3(O)OC(CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C4OC4C2C)CC(O)C3O)OC(C)C1O
• InChI: InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)
• InChIKey: MVSIZSYJQDRVAV-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 399.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.39
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid (CID 72800506) is 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid is CCCCC(=O)OC1CC(OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)CC3(O)OC(CC(O)CC(OC(=O)CC(=O)O)CCCC(O)C4OC4C2C)CC(O)C3O)OC(C)C1O.

What is the InChIKey of 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid?

The InChIKey is MVSIZSYJQDRVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66).

What are the key properties of 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid?

3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1167.39 g/mol, XLogP of 1.18, 15 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[14-[3,5-dihydroxy-7-(5-hydroxy-6-methyl-4-pentanoyloxyoxan-2-yl)oxy-4,6-dimethyloctan-2-yl]-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 72800506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).