methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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

C61H78O22 — CID 158506947

About methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 158506947) has the molecular formula C61H78O22 and a molecular weight of 1163.27 g/mol. Its IUPAC name is methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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: 158506947
• Molecular Formula: C61H78O22
• Molecular Weight: 1163.27 g/mol
• Exact Mass: 1162.50
• IUPAC Name: methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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(CC(=O)OC6C3(O)C2O)C(C)(C(O)c2ccoc2)CCC7(O5)C14C.COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(OC)C2OC)C(C)(C(OC)c2ccoc2)CCC7(O5)C14C
• InChI: InChI=1S/C32H42O11.C29H36O11/c1-25(22(36-6)17-9-12-39-15-17)10-11-29-27(3)18(13-20(33)35-5)26(2)16-30(27)32(38-8,23(26)37-7)24-31(29,19(25)14-21(34)40-24)43-28(4,41-29)42-30;1-22(19(32)14-6-9-36-12-14)7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)33)21-29(26,16(22)11-18(31)37-21)40-25(4,38-26)39-27/h9,12,15,18-19,22-24H,10-11,13-14,16H2,1-8H3;6,9,12,15-16,19-21,32-34H,7-8,10-11,13H2,1-5H3
• InChIKey: HKOQMIOFVQVHKJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 275.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.27
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 158506947) is methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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(CC(=O)OC6C3(O)C2O)C(C)(C(O)c2ccoc2)CCC7(O5)C14C.COC(=O)CC1C2(C)CC34OC5(C)OC67C(CC(=O)OC6C3(OC)C2OC)C(C)(C(OC)c2ccoc2)CCC7(O5)C14C.

What is the InChIKey of methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 HKOQMIOFVQVHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O11.C29H36O11/c1-25(22(36-6)17-9-12-39-15-17)10-11-29-27(3)18(13-20(33)35-5)26(2)16-30(27)32(38-8,23(26)37-7)24-31(29,19(25)14-21(34)40-24)43-28(4,41-29)42-30;1-22(19(32)14-6-9-36-12-14)7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)33)21-29(26,16(22)11-18(31)37-21)40-25(4,38-26)39-27/h9,12,15,18-19,22-24H,10-11,13-14,16H2,1-8H3;6,9,12,15-16,19-21,32-34H,7-8,10-11,13H2,1-5H3.

What are the key properties of methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 1163.27 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[furan-3-yl(hydroxy)methyl]-15,16-dihydroxy-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-[4-[furan-3-yl(methoxy)methyl]-15,16-dimethoxy-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 158506947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).