methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C49H61NO12 — CID 164615355

IUPACmethyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC#CCN(CC#CCOc1c(C/C=C(\C)CCC(=O)OC)c(OC)c(C)c3c1C(=O)OC3)CCC(C)C)C(=O)OC2
InChIInChI=1S/C49H61NO12/c1-31(2)23-26-50(24-11-13-27-59-46-36(19-15-32(3)17-21-40(51)55-7)44(57-9)34(5)38-29-61-48(53)42(38)46)25-12-14-28-60-47-37(20-16-33(4)18-22-41(52)56-8)45(58-10)35(6)39-30-62-49(54)43(39)47/h15-16,31H,17-30H2,1-10H3/b32-15+,33-16+
InChIKeyKHZSCGMHDPRMGH-OMHGNDHGSA-N
MW856.02 g/mol
LogP7.36
Rot. Bonds21

About methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 164615355) has the molecular formula C49H61NO12 and a molecular weight of 856.02 g/mol. Its IUPAC name is methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID164615355
Molecular FormulaC49H61NO12
Molecular Weight856.02 g/mol
Exact Mass855.42
IUPAC Namemethyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCOC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC#CCN(CC#CCOc1c(C/C=C(\C)CCC(=O)OC)c(OC)c(C)c3c1C(=O)OC3)CCC(C)C)C(=O)OC2
InChIInChI=1S/C49H61NO12/c1-31(2)23-26-50(24-11-13-27-59-46-36(19-15-32(3)17-21-40(51)55-7)44(57-9)34(5)38-29-61-48(53)42(38)46)25-12-14-28-60-47-37(20-16-33(4)18-22-41(52)56-8)45(58-10)35(6)39-30-62-49(54)43(39)47/h15-16,31H,17-30H2,1-10H3/b32-15+,33-16+
InChIKeyKHZSCGMHDPRMGH-OMHGNDHGSA-N
XLogP7.36
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.02
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 164615355) is methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OCC#CCN(CC#CCOc1c(C/C=C(\C)CCC(=O)OC)c(OC)c(C)c3c1C(=O)OC3)CCC(C)C)C(=O)OC2.
What is the InChIKey of methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is KHZSCGMHDPRMGH-OMHGNDHGSA-N. The full InChI is InChI=1S/C49H61NO12/c1-31(2)23-26-50(24-11-13-27-59-46-36(19-15-32(3)17-21-40(51)55-7)44(57-9)34(5)38-29-61-48(53)42(38)46)25-12-14-28-60-47-37(20-16-33(4)18-22-41(52)56-8)45(58-10)35(6)39-30-62-49(54)43(39)47/h15-16,31H,17-30H2,1-10H3/b32-15+,33-16+.
What are the key properties of methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 856.02 g/mol, XLogP of 7.36, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-[6-methoxy-4-[4-[4-[[6-methoxy-5-[(E)-6-methoxy-3-methyl-6-oxohex-2-enyl]-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]but-2-ynyl-(3-methylbutyl)amino]but-2-ynoxy]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 164615355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).