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

C67H89FN8O12 — CID 154696004

About (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696004) has the molecular formula C67H89FN8O12 and a molecular weight of 1217.49 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• PubChem CID: 154696004
• Molecular Formula: C67H89FN8O12
• Molecular Weight: 1217.49 g/mol
• Exact Mass: 1216.66
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
• SMILES: Cc1cnn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5cc(-c6ccc(F)cc6)cn5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)c1
• InChI: InChI=1S/C67H89FN8O12/c1-40(2)28-54-64(81)85-46(11)61(78)72(13)57(31-43(7)8)67(84)88-59(33-48-18-22-50(23-19-48)38-76-39-52(35-70-76)51-24-26-53(68)27-25-51)63(80)74(15)55(29-41(3)4)65(82)86-45(10)60(77)71(12)56(30-42(5)6)66(83)87-58(62(79)73(54)14)32-47-16-20-49(21-17-47)37-75-36-44(9)34-69-75/h16-27,34-36,39-43,45-46,54-59H,28-33,37-38H2,1-15H3/t45-,46-,54+,55+,56+,57+,58-,59-/m1/s1
• InChIKey: ILHIKMOXFBNNHE-AKNNCKECSA-N
• XLogP: 8.27
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.49
LogP ≤ 5	8.27
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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696004) is (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is Cc1cnn(Cc2ccc(C[C@H]3OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(Cn5cc(-c6ccc(F)cc6)cn5)cc4)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C3=O)cc2)c1.

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

The InChIKey is ILHIKMOXFBNNHE-AKNNCKECSA-N. The full InChI is InChI=1S/C67H89FN8O12/c1-40(2)28-54-64(81)85-46(11)61(78)72(13)57(31-43(7)8)67(84)88-59(33-48-18-22-50(23-19-48)38-76-39-52(35-70-76)51-24-26-53(68)27-25-51)63(80)74(15)55(29-41(3)4)65(82)86-45(10)60(77)71(12)56(30-42(5)6)66(83)87-58(62(79)73(54)14)32-47-16-20-49(21-17-47)37-75-36-44(9)34-69-75/h16-27,34-36,39-43,45-46,54-59H,28-33,37-38H2,1-15H3/t45-,46-,54+,55+,56+,57+,58-,59-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1217.49 g/mol, XLogP of 8.27, 17 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-[[4-[[4-(4-fluorophenyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).