4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone

C72H111N17O22 — CID 122458857

About 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone

4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone (PubChem CID 122458857) has the molecular formula C72H111N17O22 and a molecular weight of 1566.78 g/mol. Its IUPAC name is 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone.

Molecular Properties

• Compound Name: 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
• PubChem CID: 122458857
• Molecular Formula: C72H111N17O22
• Molecular Weight: 1566.78 g/mol
• Exact Mass: 1565.81
• IUPAC Name: 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
• SMILES: COCCOCCOCCN1CCNC(=O)Cn2c(C)cc(c(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3cc(C)n(c(=O)c3O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2cc(C)n(c(=O)c2O)CC(=O)NCC1
• InChI: InChI=1S/C72H111N17O22/c1-48-39-53-61(94)69(102)86(48)44-57(90)74-11-18-83(27-29-108-35-37-110-33-31-106-5)19-12-75-58(91)45-87-49(2)40-54(62(95)70(87)103)66(99)79-16-23-82(22-15-78-65(53)98)25-26-85-24-17-80-67(100)55-41-50(3)88(71(104)63(55)96)46-59(92)76-13-20-84(28-30-109-36-38-111-34-32-107-6)21-14-77-60(93)47-89-51(4)42-56(64(97)72(89)105)68(101)81-52(43-85)9-7-8-10-73/h39-42,52,94-97H,7-38,43-47,73H2,1-6H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,98)(H,79,99)(H,80,100)(H,81,101)
• InChIKey: QPLGRTZJGYDJBR-UHFFFAOYSA-N
• XLogP: -5.03
• TPSA: 496.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.78
LogP ≤ 5	-5.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?

The IUPAC name of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone (CID 122458857) is 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone.

What is the SMILES notation for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?

The canonical SMILES for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone is COCCOCCOCCN1CCNC(=O)Cn2c(C)cc(c(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3cc(C)n(c(=O)c3O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2cc(C)n(c(=O)c2O)CC(=O)NCC1.

What is the InChIKey of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?

The InChIKey is QPLGRTZJGYDJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H111N17O22/c1-48-39-53-61(94)69(102)86(48)44-57(90)74-11-18-83(27-29-108-35-37-110-33-31-106-5)19-12-75-58(91)45-87-49(2)40-54(62(95)70(87)103)66(99)79-16-23-82(22-15-78-65(53)98)25-26-85-24-17-80-67(100)55-41-50(3)88(71(104)63(55)96)46-59(92)76-13-20-84(28-30-109-36-38-111-34-32-107-6)21-14-77-60(93)47-89-51(4)42-56(64(97)72(89)105)68(101)81-52(43-85)9-7-8-10-73/h39-42,52,94-97H,7-38,43-47,73H2,1-6H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,98)(H,79,99)(H,80,100)(H,81,101).

What are the key properties of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?

4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone has a molecular weight of 1566.78 g/mol, XLogP of -5.03, 25 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone is sourced from PubChem (CID 122458857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).