2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid

C32H40O10 — CID 138465730

About 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid

2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid (PubChem CID 138465730) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid
• PubChem CID: 138465730
• Molecular Formula: C32H40O10
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.26
• IUPAC Name: 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid
• SMILES: CC(C)C(=O)C1C(=O)OC2C3(O)CC4(C)CC35OC3(C)OC26C1C(C)(Cc1ccoc1)CCC6(O3)C5(C)C4CC(=O)O
• InChI: InChI=1S/C32H40O10/c1-16(2)21(35)20-22-25(3,12-17-7-10-38-13-17)8-9-30-27(5)18(11-19(33)34)26(4)14-29(37)24(39-23(20)36)32(22,30)42-28(6,40-30)41-31(27,29)15-26/h7,10,13,16,18,20,22,24,37H,8-9,11-12,14-15H2,1-6H3,(H,33,34)
• InChIKey: RVJITFOWLQZDPA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid?

The IUPAC name of 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid (CID 138465730) is 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid.

What is the SMILES notation for 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid?

The canonical SMILES for 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid is CC(C)C(=O)C1C(=O)OC2C3(O)CC4(C)CC35OC3(C)OC26C1C(C)(Cc1ccoc1)CCC6(O3)C5(C)C4CC(=O)O.

What is the InChIKey of 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid?

The InChIKey is RVJITFOWLQZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O10/c1-16(2)21(35)20-22-25(3,12-17-7-10-38-13-17)8-9-30-27(5)18(11-19(33)34)26(4)14-29(37)24(39-23(20)36)32(22,30)42-28(6,40-30)41-31(27,29)15-26/h7,10,13,16,18,20,22,24,37H,8-9,11-12,14-15H2,1-6H3,(H,33,34).

What are the key properties of 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid?

2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid has a molecular weight of 584.66 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-3-ylmethyl)-15-hydroxy-4,12,17,19-tetramethyl-6-(2-methylpropanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetic acid is sourced from PubChem (CID 138465730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).