2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate

C87H87N4O27P — CID 102322870

About 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate

2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate (PubChem CID 102322870) has the molecular formula C87H87N4O27P and a molecular weight of 1651.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate
• PubChem CID: 102322870
• Molecular Formula: C87H87N4O27P
• Molecular Weight: 1651.63 g/mol
• Exact Mass: 1650.53
• IUPAC Name: 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate
• SMILES: O=C(OCCOCCOCCOCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCN1C(=O)c2ccc3c4ccc6c7c(ccc(c8ccc(c2c38)C1=O)c74)C(=O)N(CCOCCOCCOCCO)C6=O)C5=O)c1ccccc1
• InChI: InChI=1S/C87H87N4O27P/c92-26-31-108-36-41-109-37-32-104-27-22-88-79(93)63-14-6-55-59-10-18-67-77-68(19-11-60(73(59)77)56-7-15-64(80(88)94)75(63)71(55)56)84(98)90(83(67)97)24-29-106-34-39-111-43-46-114-49-52-117-119(102,103)118-53-50-115-47-44-112-40-35-107-30-25-91-85(99)69-20-12-61-57-8-16-65-76-66(17-9-58(72(57)76)62-13-21-70(86(91)100)78(69)74(61)62)82(96)89(81(65)95)23-28-105-33-38-110-42-45-113-48-51-116-87(101)54-4-2-1-3-5-54/h1-21,92H,22-53H2,(H,102,103)
• InChIKey: HLIFCDLXMDCOFL-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 362.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 50
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.63
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate?

The IUPAC name of 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate (CID 102322870) is 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate.

What is the SMILES notation for 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate?

The canonical SMILES for 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate is O=C(OCCOCCOCCOCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCN1C(=O)c2ccc3c4ccc6c7c(ccc(c8ccc(c2c38)C1=O)c74)C(=O)N(CCOCCOCCOCCO)C6=O)C5=O)c1ccccc1.

What is the InChIKey of 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate?

The InChIKey is HLIFCDLXMDCOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H87N4O27P/c92-26-31-108-36-41-109-37-32-104-27-22-88-79(93)63-14-6-55-59-10-18-67-77-68(19-11-60(73(59)77)56-7-15-64(80(88)94)75(63)71(55)56)84(98)90(83(67)97)24-29-106-34-39-111-43-46-114-49-52-117-119(102,103)118-53-50-115-47-44-112-40-35-107-30-25-91-85(99)69-20-12-61-57-8-16-65-76-66(17-9-58(72(57)76)62-13-21-70(86(91)100)78(69)74(61)62)82(96)89(81(65)95)23-28-105-33-38-110-42-45-113-48-51-116-87(101)54-4-2-1-3-5-54/h1-21,92H,22-53H2,(H,102,103).

What are the key properties of 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate?

2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate has a molecular weight of 1651.63 g/mol, XLogP of 9.05, 50 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[18-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[18-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethyl]-6,8,17,19-tetraoxo-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-decaen-7-yl]ethoxy]ethoxy]ethoxy]ethyl benzoate is sourced from PubChem (CID 102322870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).