(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C72H90F2N8O12 — CID 154696186

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696186) has the molecular formula C72H90F2N8O12 and a molecular weight of 1297.55 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154696186
• Molecular Formula: C72H90F2N8O12
• Molecular Weight: 1297.55 g/mol
• Exact Mass: 1296.66
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: CC(C)C[C@H]1C(=O)O[C@H](Cc2cccc(Cn3cc(-c4ccc(F)cc4)cn3)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc(-c4ccc(F)cc4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C72H90F2N8O12/c1-43(2)30-59-69(87)91-48(10)66(84)78(12)62(33-46(7)8)72(90)94-64(36-51-16-15-17-52(34-51)40-82-42-56(38-76-82)54-24-28-58(74)29-25-54)68(86)80(14)60(31-44(3)4)70(88)92-47(9)65(83)77(11)61(32-45(5)6)71(89)93-63(67(85)79(59)13)35-49-18-20-50(21-19-49)39-81-41-55(37-75-81)53-22-26-57(73)27-23-53/h15-29,34,37-38,41-48,59-64H,30-33,35-36,39-40H2,1-14H3/t47-,48-,59+,60+,61+,62+,63-,64-/m1/s1
• InChIKey: UAACZASOZSMOKC-OQFRMNLOSA-N
• XLogP: 9.77
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.55
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696186) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](Cc2cccc(Cn3cc(-c4ccc(F)cc4)cn3)c2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc(-c4ccc(F)cc4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

The InChIKey is UAACZASOZSMOKC-OQFRMNLOSA-N. The full InChI is InChI=1S/C72H90F2N8O12/c1-43(2)30-59-69(87)91-48(10)66(84)78(12)62(33-46(7)8)72(90)94-64(36-51-16-15-17-52(34-51)40-82-42-56(38-76-82)54-24-28-58(74)29-25-54)68(86)80(14)60(31-44(3)4)70(88)92-47(9)65(83)77(11)61(32-45(5)6)71(89)93-63(67(85)79(59)13)35-49-18-20-50(21-19-49)39-81-41-55(37-75-81)53-22-26-57(73)27-23-53/h15-29,34,37-38,41-48,59-64H,30-33,35-36,39-40H2,1-14H3/t47-,48-,59+,60+,61+,62+,63-,64-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?

(3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1297.55 g/mol, XLogP of 9.77, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[3-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-18-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).