(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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

C64H86F6N8O14 — CID 154696098

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)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(Cn3cc(CO)c(C(F)(F)F)n3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H86F6N8O14/c1-35(2)23-47-59(85)89-39(9)55(81)73(11)50(26-38(7)8)62(88)92-52(28-42-17-21-44(22-18-42)30-78-32-46(34-80)54(72-78)64(68,69)70)58(84)76(14)48(24-36(3)4)60(86)90-40(10)56(82)74(12)49(25-37(5)6)61(87)91-51(57(83)75(47)13)27-41-15-19-43(20-16-41)29-77-31-45(33-79)53(71-77)63(65,66)67/h15-22,31-32,35-40,47-52,79-80H,23-30,33-34H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyHKJVMHYNDVFWGY-ZWDCDDMESA-N
MW1305.42 g/mol
LogP7.18
Rot. Bonds18

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 154696098) has the molecular formula C64H86F6N8O14 and a molecular weight of 1305.42 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 CID154696098
Molecular FormulaC64H86F6N8O14
Molecular Weight1305.42 g/mol
Exact Mass1304.62
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)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(Cn3cc(CO)c(C(F)(F)F)n3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H86F6N8O14/c1-35(2)23-47-59(85)89-39(9)55(81)73(11)50(26-38(7)8)62(88)92-52(28-42-17-21-44(22-18-42)30-78-32-46(34-80)54(72-78)64(68,69)70)58(84)76(14)48(24-36(3)4)60(86)90-40(10)56(82)74(12)49(25-37(5)6)61(87)91-51(57(83)75(47)13)27-41-15-19-43(20-16-41)29-77-31-45(33-79)53(71-77)63(65,66)67/h15-22,31-32,35-40,47-52,79-80H,23-30,33-34H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyHKJVMHYNDVFWGY-ZWDCDDMESA-N
XLogP7.18
TPSA262.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.42
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 154696098) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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](Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)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(Cn3cc(CO)c(C(F)(F)F)n3)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-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 HKJVMHYNDVFWGY-ZWDCDDMESA-N. The full InChI is InChI=1S/C64H86F6N8O14/c1-35(2)23-47-59(85)89-39(9)55(81)73(11)50(26-38(7)8)62(88)92-52(28-42-17-21-44(22-18-42)30-78-32-46(34-80)54(72-78)64(68,69)70)58(84)76(14)48(24-36(3)4)60(86)90-40(10)56(82)74(12)49(25-37(5)6)61(87)91-51(57(83)75(47)13)27-41-15-19-43(20-16-41)29-77-31-45(33-79)53(71-77)63(65,66)67/h15-22,31-32,35-40,47-52,79-80H,23-30,33-34H2,1-14H3/t39-,40-,47+,48+,49+,50+,51-,52-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 1305.42 g/mol, XLogP of 7.18, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[4-(hydroxymethyl)-3-(trifluoromethyl)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 154696098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).