11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C82H64N6O10 — CID 122541878

About 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 122541878) has the molecular formula C82H64N6O10 and a molecular weight of 1293.45 g/mol. Its IUPAC name is 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 122541878
• Molecular Formula: C82H64N6O10
• Molecular Weight: 1293.45 g/mol
• Exact Mass: 1292.47
• IUPAC Name: 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CCC(CC)N1C(=O)c2ccc3c4c(C#Cc5ccc(-c6ccc(C#Cc7cc8c9c(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(O)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C82H64N6O10/c1-9-43(10-2)85-75(91)51-29-25-49-69-61(89)35-57-67-53(77(93)87(81(57)97)45(13-5)14-6)27-23-47(73(67)69)63-41(33-55(79(85)95)65(51)71(49)63)21-17-39-19-31-59(83-37-39)60-32-20-40(38-84-60)18-22-42-34-56-66-52(76(92)86(80(56)96)44(11-3)12-4)30-26-50-70-62(90)36-58-68-54(28-24-48(74(68)70)64(42)72(50)66)78(94)88(82(58)98)46(15-7)16-8/h19-20,23-38,43-46,89-90H,9-16H2,1-8H3
• InChIKey: BZJVZSLUHFEVFE-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 215.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.45
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 122541878) is 11-hydroxy-22-[2-[6-[5-[2-[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]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(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-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4c(C#Cc5ccc(-c6ccc(C#Cc7cc8c9c(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(O)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is BZJVZSLUHFEVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H64N6O10/c1-9-43(10-2)85-75(91)51-29-25-49-69-61(89)35-57-67-53(77(93)87(81(57)97)45(13-5)14-6)27-23-47(73(67)69)63-41(33-55(79(85)95)65(51)71(49)63)21-17-39-19-31-59(83-37-39)60-32-20-40(38-84-60)18-22-42-34-56-66-52(76(92)86(80(56)96)44(11-3)12-4)30-26-50-70-62(90)36-58-68-54(28-24-48(74(68)70)64(42)72(50)66)78(94)88(82(58)98)46(15-7)16-8/h19-20,23-38,43-46,89-90H,9-16H2,1-8H3.

What are the key properties of 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 1293.45 g/mol, XLogP of 15.59, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-22-[2-[6-[5-[2-[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]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(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 122541878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).