7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one

C135H118N10O18S6 — CID 159341668

About 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one

7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one (PubChem CID 159341668) has the molecular formula C135H118N10O18S6 and a molecular weight of 2360.88 g/mol. Its IUPAC name is 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one.

Molecular Properties

• Compound Name: 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one
• PubChem CID: 159341668
• Molecular Formula: C135H118N10O18S6
• Molecular Weight: 2360.88 g/mol
• Exact Mass: 2358.69
• IUPAC Name: 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one
• SMILES: CC(=O)c1ccc2c(=O)n3c4cccc5cccc(nc3c3cccc1c23)c54.CCNCCS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.CCNCCS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.COc1ccc2c(=O)n3c4cccc5cccc(nc3c3cccc1c23)c54.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
• InChI: InChI=1S/C24H14N2O2.C23H14N2O2.2C22H12N2O.2C12H19NO4S2.2C10H14O2S/c1-13(27)15-11-12-18-22-16(15)7-4-8-17(22)23-25-19-9-2-5-14-6-3-10-20(21(14)19)26(23)24(18)28;1-27-19-12-11-16-21-14(19)7-4-8-15(21)22-24-17-9-2-5-13-6-3-10-18(20(13)17)25(22)23(16)26;2*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;2*1-3-13-8-9-19(16,17)12-6-4-11(5-7-12)10-18(2,14)15;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12/h2-12H,1H3;2-12H,1H3;2*1-12H;2*4-7,13H,3,8-10H2,1-2H3;2*4-7H,3,8H2,1-2H3
• InChIKey: LGFHZXKOJFJPRS-UHFFFAOYSA-N
• XLogP: 24.01
• TPSA: 392.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2360.88
LogP ≤ 5	24.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one?

The IUPAC name of 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one (CID 159341668) is 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one.

What is the SMILES notation for 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one?

The canonical SMILES for 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one is CC(=O)c1ccc2c(=O)n3c4cccc5cccc(nc3c3cccc1c23)c54.CCNCCS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.CCNCCS(=O)(=O)c1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.COc1ccc2c(=O)n3c4cccc5cccc(nc3c3cccc1c23)c54.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.

What is the InChIKey of 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one?

The InChIKey is LGFHZXKOJFJPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O2.C23H14N2O2.2C22H12N2O.2C12H19NO4S2.2C10H14O2S/c1-13(27)15-11-12-18-22-16(15)7-4-8-17(22)23-25-19-9-2-5-14-6-3-10-20(21(14)19)26(23)24(18)28;1-27-19-12-11-16-21-14(19)7-4-8-15(21)22-24-17-9-2-5-13-6-3-10-18(20(13)17)25(22)23(16)26;2*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;2*1-3-13-8-9-19(16,17)12-6-4-11(5-7-12)10-18(2,14)15;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12/h2-12H,1H3;2-12H,1H3;2*1-12H;2*4-7,13H,3,8-10H2,1-2H3;2*4-7H,3,8H2,1-2H3.

What are the key properties of 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one?

7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one has a molecular weight of 2360.88 g/mol, XLogP of 24.01, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one is sourced from PubChem (CID 159341668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).