11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C88H76N6O12 — CID 58239699

About 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 58239699) has the molecular formula C88H76N6O12 and a molecular weight of 1409.61 g/mol. Its IUPAC name is 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 58239699
• Molecular Formula: C88H76N6O12
• Molecular Weight: 1409.61 g/mol
• Exact Mass: 1408.55
• IUPAC Name: 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCC(CC)N1C(=O)c2ccc3c4c(C#Cc5ccc(-c6ccc(C#Cc7cc8c9c(cc(OCCOC)c%10c%11ccc%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(cc(OCCOC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C88H76N6O12/c1-11-49(12-2)91-81(95)57-29-25-53-69-47(39-61-75-63(87(101)93(85(61)99)51(15-5)16-6)41-67(105-37-35-103-9)77(79(69)75)55-27-31-59(83(91)97)73(57)71(53)55)23-19-45-21-33-65(89-43-45)66-34-22-46(44-90-66)20-24-48-40-62-76-64(88(102)94(86(62)100)52(17-7)18-8)42-68(106-38-36-104-10)78-56-28-32-60-74-58(30-26-54(72(56)74)70(48)80(76)78)82(96)92(84(60)98)50(13-3)14-4/h21-22,25-34,39-44,49-52H,11-18,35-38H2,1-10H3
• InChIKey: QFOSHPSTARAAJZ-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 212.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.61
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 58239699) is 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4c(C#Cc5ccc(-c6ccc(C#Cc7cc8c9c(cc(OCCOC)c%10c%11ccc%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(cc(OCCOC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is QFOSHPSTARAAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H76N6O12/c1-11-49(12-2)91-81(95)57-29-25-53-69-47(39-61-75-63(87(101)93(85(61)99)51(15-5)16-6)41-67(105-37-35-103-9)77(79(69)75)55-27-31-59(83(91)97)73(57)71(53)55)23-19-45-21-33-65(89-43-45)66-34-22-46(44-90-66)20-24-48-40-62-76-64(88(102)94(86(62)100)52(17-7)18-8)42-68(106-38-36-104-10)78-56-28-32-60-74-58(30-26-54(72(56)74)70(48)80(76)78)82(96)92(84(60)98)50(13-3)14-4/h21-22,25-34,39-44,49-52H,11-18,35-38H2,1-10H3.

What are the key properties of 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1409.61 g/mol, XLogP of 16.23, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methoxyethoxy)-26-[2-[6-[5-[2-[26-(2-methoxyethoxy)-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(26),3(12),4(9),5(25),10,13(23),14,16(24),20-decaen-11-yl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58239699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).