[6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate

C38H48O16 — CID 163049982

About [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate

[6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate (PubChem CID 163049982) has the molecular formula C38H48O16 and a molecular weight of 760.79 g/mol. Its IUPAC name is [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate
• PubChem CID: 163049982
• Molecular Formula: C38H48O16
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.29
• IUPAC Name: [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate
• SMILES: CCC(=O)OC1C2(O)C(OC(=O)C(C)C)C3(C)CC24OC2(C)OC15C1CC(=O)OC(C6=CC(OC(C)=O)OC6=O)C1(C)CCC5(O2)C4(C)C3CC(=O)OC
• InChI: InChI=1S/C38H48O16/c1-10-22(40)49-30-37(45)29(51-27(43)17(2)3)32(6)16-36(37)33(7,20(32)14-23(41)46-9)35-12-11-31(5)21(38(30,35)54-34(8,52-35)53-36)15-24(42)48-26(31)19-13-25(47-18(4)39)50-28(19)44/h13,17,20-21,25-26,29-30,45H,10-12,14-16H2,1-9H3
• InChIKey: KNIMJUZPJUPGPW-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 205.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate?

The IUPAC name of [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate (CID 163049982) is [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate.

What is the SMILES notation for [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate?

The canonical SMILES for [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate is CCC(=O)OC1C2(O)C(OC(=O)C(C)C)C3(C)CC24OC2(C)OC15C1CC(=O)OC(C6=CC(OC(C)=O)OC6=O)C1(C)CCC5(O2)C4(C)C3CC(=O)OC.

What is the InChIKey of [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate?

The InChIKey is KNIMJUZPJUPGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O16/c1-10-22(40)49-30-37(45)29(51-27(43)17(2)3)32(6)16-36(37)33(7,20(32)14-23(41)46-9)35-12-11-31(5)21(38(30,35)54-34(8,52-35)53-36)15-24(42)48-26(31)19-13-25(47-18(4)39)50-28(19)44/h13,17,20-21,25-26,29-30,45H,10-12,14-16H2,1-9H3.

What are the key properties of [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate?

[6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate has a molecular weight of 760.79 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-acetyloxy-5-oxo-2H-furan-4-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-20-propanoyloxy-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate is sourced from PubChem (CID 163049982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).