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

C62H85F3N8O12 — CID 154696515

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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 154696515) has the molecular formula C62H85F3N8O12 and a molecular weight of 1191.40 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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: 154696515
• Molecular Formula: C62H85F3N8O12
• Molecular Weight: 1191.40 g/mol
• Exact Mass: 1190.62
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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(Cn5ccc(C(F)(F)F)n5)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/C62H85F3N8O12/c1-36(2)26-47-58(78)82-42(11)55(75)69(13)50(29-39(7)8)61(81)85-52(31-44-18-22-46(23-19-44)35-73-33-40(9)32-66-73)57(77)71(15)48(27-37(3)4)59(79)83-41(10)54(74)68(12)49(28-38(5)6)60(80)84-51(56(76)70(47)14)30-43-16-20-45(21-17-43)34-72-25-24-53(67-72)62(63,64)65/h16-25,32-33,36-39,41-42,47-52H,26-31,34-35H2,1-15H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
• InChIKey: AXXJNJRLZBUXDJ-YSXLEBCMSA-N
• XLogP: 7.48
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.40
LogP ≤ 5	7.48
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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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 154696515) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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(Cn5ccc(C(F)(F)F)n5)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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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 AXXJNJRLZBUXDJ-YSXLEBCMSA-N. The full InChI is InChI=1S/C62H85F3N8O12/c1-36(2)26-47-58(78)82-42(11)55(75)69(13)50(29-39(7)8)61(81)85-52(31-44-18-22-46(23-19-44)35-73-33-40(9)32-66-73)57(77)71(15)48(27-37(3)4)59(79)83-41(10)54(74)68(12)49(28-38(5)6)60(80)84-51(56(76)70(47)14)30-43-16-20-45(21-17-43)34-72-25-24-53(67-72)62(63,64)65/h16-25,32-33,36-39,41-42,47-52H,26-31,34-35H2,1-15H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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 1191.40 g/mol, XLogP of 7.48, 16 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)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-24-[[4-[[3-(trifluoromethyl)pyrazol-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 154696515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).