11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone

C79H66N6O9 — CID 89140206

About 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone

11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone (PubChem CID 89140206) has the molecular formula C79H66N6O9 and a molecular weight of 1243.43 g/mol. Its IUPAC name is 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone
• PubChem CID: 89140206
• Molecular Formula: C79H66N6O9
• Molecular Weight: 1243.43 g/mol
• Exact Mass: 1242.49
• IUPAC Name: 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone
• SMILES: CCC(CC)N1C(=O)c2ccc3c4c(-c5ccc(-c6ccc(-c7cc8c9c(ccc%10c%11c(O)cc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C(CC)CC)C%12=O)C(=O)N(C(CC)CC)C8=O)cn6)nc5)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C79H66N6O9/c1-10-39(11-2)82-72(87)47-25-21-44-61-51(31-54-64-48(73(88)83(77(54)92)40(12-3)13-4)24-20-43(69(61)64)60-36(9)30-53(76(82)91)63(47)68(44)60)37-18-28-57(80-34-37)58-29-19-38(35-81-58)52-32-55-65-49(74(89)84(78(55)93)41(14-5)15-6)27-23-46-67-59(86)33-56-66-50(26-22-45(71(66)67)62(52)70(46)65)75(90)85(79(56)94)42(16-7)17-8/h18-35,39-42,86H,10-17H2,1-9H3
• InChIKey: CFONUQNMCTUJMB-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 195.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.43
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone (CID 89140206) is 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4c(-c5ccc(-c6ccc(-c7cc8c9c(ccc%10c%11c(O)cc%12c%13c(ccc(c7c9%10)c%13%11)C(=O)N(C(CC)CC)C%12=O)C(=O)N(C(CC)CC)C8=O)cn6)nc5)cc5c6c(ccc(c7c(C)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone?

The InChIKey is CFONUQNMCTUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H66N6O9/c1-10-39(11-2)82-72(87)47-25-21-44-61-51(31-54-64-48(73(88)83(77(54)92)40(12-3)13-4)24-20-43(69(61)64)60-36(9)30-53(76(82)91)63(47)68(44)60)37-18-28-57(80-34-37)58-29-19-38(35-81-58)52-32-55-65-49(74(89)84(78(55)93)41(14-5)15-6)27-23-46-67-59(86)33-56-66-50(26-22-45(71(66)67)62(52)70(46)65)75(90)85(79(56)94)42(16-7)17-8/h18-35,39-42,86H,10-17H2,1-9H3.

What are the key properties of 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone?

11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone has a molecular weight of 1243.43 g/mol, XLogP of 16.73, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[6-[5-[22-hydroxy-6,8,17,19-tetraoxo-7,18-di(pentan-3-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]-2-pyridinyl]-3-pyridinyl]-22-methyl-7,18-di(pentan-3-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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89140206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).