methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

C38H48O13 — CID 138465880

About methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (PubChem CID 138465880) has the molecular formula C38H48O13 and a molecular weight of 712.79 g/mol. Its IUPAC name is methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
• PubChem CID: 138465880
• Molecular Formula: C38H48O13
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.31
• IUPAC Name: methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate
• SMILES: CCC(C)C(=O)C1C(=O)OC2C3(OC(C)=O)CC4(C)CC35OC3(C)OC26C1C(C)(C(OC(C)=O)c1ccoc1)CCC6(O3)C5(C)C4CC(=O)OC
• InChI: InChI=1S/C38H48O13/c1-10-19(2)26(42)25-27-32(6,28(46-20(3)39)22-11-14-45-16-22)12-13-36-33(7)23(15-24(41)44-9)31(5)17-35(48-21(4)40)30(47-29(25)43)38(27,36)51-34(8,49-36)50-37(33,35)18-31/h11,14,16,19,23,25,27-28,30H,10,12-13,15,17-18H2,1-9H3
• InChIKey: UCVUPUGSEXEPDW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 163.10 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate (CID 138465880) is methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate.

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

The canonical SMILES for methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate is CCC(C)C(=O)C1C(=O)OC2C3(OC(C)=O)CC4(C)CC35OC3(C)OC26C1C(C)(C(OC(C)=O)c1ccoc1)CCC6(O3)C5(C)C4CC(=O)OC.

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

The InChIKey is UCVUPUGSEXEPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O13/c1-10-19(2)26(42)25-27-32(6,28(46-20(3)39)22-11-14-45-16-22)12-13-36-33(7)23(15-24(41)44-9)31(5)17-35(48-21(4)40)30(47-29(25)43)38(27,36)51-34(8,49-36)50-37(33,35)18-31/h11,14,16,19,23,25,27-28,30H,10,12-13,15,17-18H2,1-9H3.

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

methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate has a molecular weight of 712.79 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[15-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-4,12,17,19-tetramethyl-6-(2-methylbutanoyl)-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate is sourced from PubChem (CID 138465880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).