methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-8,11,13,20-tetraoxaheptacyclo[10.7.1.114,17.01,10.05,10.09,15.014,19]henicosan-18-yl]acetate

C39H47ClO15 — CID 74395493

About methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 74395493) has the molecular formula C39H47ClO15 and a molecular weight of 791.24 g/mol. Its IUPAC name is methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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: 74395493
• Molecular Formula: C39H47ClO15
• Molecular Weight: 791.24 g/mol
• Exact Mass: 790.26
• IUPAC Name: methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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: COC(=O)CC1C2(C)CC34OC5(C)OC67C(C(=C(OC(=O)CCl)C(C)C)C(=O)OC6C3(O)C2OC(C)=O)C(C)(C(OC(C)=O)c2ccoc2)CCC7(O5)C14C
• InChI: InChI=1S/C39H47ClO15/c1-18(2)26(51-24(44)15-40)25-27-32(5,28(49-19(3)41)21-10-13-48-16-21)11-12-36-34(7)22(14-23(43)47-9)33(6)17-37(34)38(46,30(33)50-20(4)42)31(52-29(25)45)39(27,36)55-35(8,53-36)54-37/h10,13,16,18,22,27-28,30-31,46H,11-12,14-15,17H2,1-9H3
• InChIKey: HCJFBGNUBOLGEL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 192.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.24
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 74395493) is methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 COC(=O)CC1C2(C)CC34OC5(C)OC67C(C(=C(OC(=O)CCl)C(C)C)C(=O)OC6C3(O)C2OC(C)=O)C(C)(C(OC(C)=O)c2ccoc2)CCC7(O5)C14C.

What is the InChIKey of methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 HCJFBGNUBOLGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClO15/c1-18(2)26(51-24(44)15-40)25-27-32(5,28(49-19(3)41)21-10-13-48-16-21)11-12-36-34(7)22(14-23(43)47-9)33(6)17-37(34)38(46,30(33)50-20(4)42)31(52-29(25)45)39(27,36)55-35(8,53-36)54-37/h10,13,16,18,22,27-28,30-31,46H,11-12,14-15,17H2,1-9H3.

What are the key properties of methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 791.24 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[16-acetyloxy-4-[acetyloxy(furan-3-yl)methyl]-6-[1-(2-chloroacetyl)oxy-2-methylpropylidene]-15-hydroxy-4,12,17,19-tetramethyl-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 74395493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).