11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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

C81H80N4O12 — CID 143868172

About 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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 143868172) has the molecular formula C81H80N4O12 and a molecular weight of 1301.55 g/mol. Its IUPAC name is 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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: 143868172
• Molecular Formula: C81H80N4O12
• Molecular Weight: 1301.55 g/mol
• Exact Mass: 1300.58
• IUPAC Name: 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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(OC(C)(C)CCO)cc5c6c(ccc(c7c(C#Cc8cc9c%10c(ccc%11c%12c(OC(C)(C)CCOC)cc%13c%14c(ccc(c8c%10%11)c%14%12)C(=O)N(C(CC)CC)C%13=O)C(=O)N(C(CC)CC)C9=O)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C81H80N4O12/c1-14-42(15-2)82-72(87)50-30-26-48-66-58(96-80(9,10)32-34-86)38-56-64-52(74(89)84(78(56)93)44(18-5)19-6)28-24-46(70(64)66)60-40(36-54(76(82)91)62(50)68(48)60)22-23-41-37-55-63-51(73(88)83(77(55)92)43(16-3)17-4)31-27-49-67-59(97-81(11,12)33-35-95-13)39-57-65-53(29-25-47(71(65)67)61(41)69(49)63)75(90)85(79(57)94)45(20-7)21-8/h24-31,36-39,42-45,86H,14-21,32-35H2,1-13H3
• InChIKey: GXIQZHIRLCOUAK-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 197.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.55
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	1
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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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 143868172) is 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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(OC(C)(C)CCO)cc5c6c(ccc(c7c(C#Cc8cc9c%10c(ccc%11c%12c(OC(C)(C)CCOC)cc%13c%14c(ccc(c8c%10%11)c%14%12)C(=O)N(C(CC)CC)C%13=O)C(=O)N(C(CC)CC)C9=O)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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 GXIQZHIRLCOUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H80N4O12/c1-14-42(15-2)82-72(87)50-30-26-48-66-58(96-80(9,10)32-34-86)38-56-64-52(74(89)84(78(56)93)44(18-5)19-6)28-24-46(70(64)66)60-40(36-54(76(82)91)62(50)68(48)60)22-23-41-37-55-63-51(73(88)83(77(55)92)43(16-3)17-4)31-27-49-67-59(97-81(11,12)33-35-95-13)39-57-65-53(29-25-47(71(65)67)61(41)69(49)63)75(90)85(79(57)94)45(20-7)21-8/h24-31,36-39,42-45,86H,14-21,32-35H2,1-13H3.

What are the key properties of 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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 1301.55 g/mol, XLogP of 16.06, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-hydroxy-2-methylbutan-2-yl)oxy-22-[2-[22-(4-methoxy-2-methylbutan-2-yl)oxy-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]-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 143868172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).