11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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

C86H90N4O12 — CID 130206593

About 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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 130206593) has the molecular formula C86H90N4O12 and a molecular weight of 1371.68 g/mol. Its IUPAC name is 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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: 130206593
• Molecular Formula: C86H90N4O12
• Molecular Weight: 1371.68 g/mol
• Exact Mass: 1370.66
• IUPAC Name: 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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)COC(C)(C)C)cc5c6c(ccc(c7c(C#Cc8cc9c%10c(ccc%11c%12c(OC(C)(C)COC(C)(C)C)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/C86H90N4O12/c1-19-45(20-2)87-75(91)53-35-31-51-69-61(101-85(15,16)41-99-83(9,10)11)39-59-67-55(77(93)89(81(59)97)47(23-5)24-6)33-29-49(73(67)69)63-43(37-57(79(87)95)65(53)71(51)63)27-28-44-38-58-66-54(76(92)88(80(58)96)46(21-3)22-4)36-32-52-70-62(102-86(17,18)42-100-84(12,13)14)40-60-68-56(34-30-50(74(68)70)64(44)72(52)66)78(94)90(82(60)98)48(25-7)26-8/h29-40,45-48H,19-26,41-42H2,1-18H3
• InChIKey: CPFIICMVYRJKPO-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 186.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.68
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	0
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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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 130206593) is 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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)COC(C)(C)C)cc5c6c(ccc(c7c(C#Cc8cc9c%10c(ccc%11c%12c(OC(C)(C)COC(C)(C)C)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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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 CPFIICMVYRJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H90N4O12/c1-19-45(20-2)87-75(91)53-35-31-51-69-61(101-85(15,16)41-99-83(9,10)11)39-59-67-55(77(93)89(81(59)97)47(23-5)24-6)33-29-49(73(67)69)63-43(37-57(79(87)95)65(53)71(51)63)27-28-44-38-58-66-54(76(92)88(80(58)96)46(21-3)22-4)36-32-52-70-62(102-86(17,18)42-100-84(12,13)14)40-60-68-56(34-30-50(74(68)70)64(44)72(52)66)78(94)90(82(60)98)48(25-7)26-8/h29-40,45-48H,19-26,41-42H2,1-18H3.

What are the key properties of 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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 1371.68 g/mol, XLogP of 18.27, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-22-[2-[22-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-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 130206593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).