(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone

C62H86F4N8O11 — CID 155096335

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone (PubChem CID 155096335) has the molecular formula C62H86F4N8O11 and a molecular weight of 1195.41 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone
• PubChem CID: 155096335
• Molecular Formula: C62H86F4N8O11
• Molecular Weight: 1195.41 g/mol
• Exact Mass: 1194.64
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone
• SMILES: CC(C)C[C@H]1CO[C@H](Cc2ccc(Cn3nccc3C(F)F)cc2)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(Cn3nccc3C(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C62H86F4N8O11/c1-36(2)27-46-35-82-52(31-42-15-19-44(20-16-42)33-73-47(54(63)64)23-25-67-73)58(77)71(13)49(28-37(3)4)60(79)84-41(10)57(76)70(12)51(30-39(7)8)62(81)85-53(32-43-17-21-45(22-18-43)34-74-48(55(65)66)24-26-68-74)59(78)72(14)50(29-38(5)6)61(80)83-40(9)56(75)69(46)11/h15-26,36-41,46,49-55H,27-35H2,1-14H3/t40-,41-,46+,49+,50+,51+,52-,53-/m1/s1
• InChIKey: XBZVAADLGBFPBY-WBFFULFBSA-N
• XLogP: 8.50
• TPSA: 205.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.41
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone?

The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone (CID 155096335) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone is CC(C)C[C@H]1CO[C@H](Cc2ccc(Cn3nccc3C(F)F)cc2)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(Cn3nccc3C(F)F)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)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone?

The InChIKey is XBZVAADLGBFPBY-WBFFULFBSA-N. The full InChI is InChI=1S/C62H86F4N8O11/c1-36(2)27-46-35-82-52(31-42-15-19-44(20-16-42)33-73-47(54(63)64)23-25-67-73)58(77)71(13)49(28-37(3)4)60(79)84-41(10)57(76)70(12)51(30-39(7)8)62(81)85-53(32-43-17-21-45(22-18-43)34-74-48(55(65)66)24-26-68-74)59(78)72(14)50(29-38(5)6)61(80)83-40(9)56(75)69(46)11/h15-26,36-41,46,49-55H,27-35H2,1-14H3/t40-,41-,46+,49+,50+,51+,52-,53-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone?

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone has a molecular weight of 1195.41 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[5-(difluoromethyl)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-2,5,8,11,14,17,23-heptone is sourced from PubChem (CID 155096335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).