6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate

C78H87N3O7S — CID 58288980

About 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate

6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate (PubChem CID 58288980) has the molecular formula C78H87N3O7S and a molecular weight of 1210.63 g/mol. Its IUPAC name is 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate.

Molecular Properties

• Compound Name: 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate
• PubChem CID: 58288980
• Molecular Formula: C78H87N3O7S
• Molecular Weight: 1210.63 g/mol
• Exact Mass: 1209.63
• IUPAC Name: 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate
• SMILES: CCCCCCCCCCCCOc1cc(C)cc(C(=O)OCCCCCCNc2cc3c4c(ccc5c6c(-c7cccs7)cc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)c1
• InChI: InChI=1S/C78H87N3O7S/c1-11-12-13-14-15-16-17-18-20-23-38-87-52-42-50(10)41-51(43-52)78(86)88-39-24-21-19-22-37-79-64-45-63-68-60(75(83)81(77(63)85)73-55(48(6)7)30-26-31-56(73)49(8)9)35-33-57-66-61(65-32-27-40-89-65)44-62-67-59(36-34-58(70(66)67)69(64)71(57)68)74(82)80(76(62)84)72-53(46(2)3)28-25-29-54(72)47(4)5/h25-36,40-49,79H,11-24,37-39H2,1-10H3
• InChIKey: XDDAPFKRTFYLSC-UHFFFAOYSA-N
• XLogP: 21.00
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.63
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate?

The IUPAC name of 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate (CID 58288980) is 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate.

What is the SMILES notation for 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate?

The canonical SMILES for 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate is CCCCCCCCCCCCOc1cc(C)cc(C(=O)OCCCCCCNc2cc3c4c(ccc5c6c(-c7cccs7)cc7c8c(ccc(c2c45)c86)C(=O)N(c2c(C(C)C)cccc2C(C)C)C7=O)C(=O)N(c2c(C(C)C)cccc2C(C)C)C3=O)c1.

What is the InChIKey of 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate?

The InChIKey is XDDAPFKRTFYLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H87N3O7S/c1-11-12-13-14-15-16-17-18-20-23-38-87-52-42-50(10)41-51(43-52)78(86)88-39-24-21-19-22-37-79-64-45-63-68-60(75(83)81(77(63)85)73-55(48(6)7)30-26-31-56(73)49(8)9)35-33-57-66-61(65-32-27-40-89-65)44-62-67-59(36-34-58(70(66)67)69(64)71(57)68)74(82)80(76(62)84)72-53(46(2)3)28-25-29-54(72)47(4)5/h25-36,40-49,79H,11-24,37-39H2,1-10H3.

What are the key properties of 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate?

6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate has a molecular weight of 1210.63 g/mol, XLogP of 21.00, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-thiophen-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]amino]hexyl 3-dodecoxy-5-methylbenzoate is sourced from PubChem (CID 58288980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).