(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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

C64H92N8O12 — CID 154696191

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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-[(2-ethylimidazol-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 154696191) has the molecular formula C64H92N8O12 and a molecular weight of 1165.48 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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-[(2-ethylimidazol-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: 154696191
• Molecular Formula: C64H92N8O12
• Molecular Weight: 1165.48 g/mol
• Exact Mass: 1164.68
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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: CCc1nccn1Cc1ccc(C[C@H]2OC(=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](Cc3ccc(Cn4ccnc4CC)cc3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1
• InChI: InChI=1S/C64H92N8O12/c1-17-55-65-27-29-71(55)37-47-23-19-45(20-24-47)35-53-59(75)69(15)49(31-39(3)4)61(77)81-44(12)58(74)68(14)52(34-42(9)10)64(80)84-54(36-46-21-25-48(26-22-46)38-72-30-28-66-56(72)18-2)60(76)70(16)50(32-40(5)6)62(78)82-43(11)57(73)67(13)51(33-41(7)8)63(79)83-53/h19-30,39-44,49-54H,17-18,31-38H2,1-16H3/t43-,44-,49+,50+,51+,52+,53-,54-/m1/s1
• InChIKey: XJYBVQVUHYYMSI-XLAMOSSESA-N
• XLogP: 7.28
• TPSA: 222.08 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.48
LogP ≤ 5	7.28
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)-6,18-bis[[4-[(2-ethylimidazol-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-[(2-ethylimidazol-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 154696191) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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-[(2-ethylimidazol-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-[(2-ethylimidazol-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 CCc1nccn1Cc1ccc(C[C@H]2OC(=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](Cc3ccc(Cn4ccnc4CC)cc3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C2=O)cc1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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 XJYBVQVUHYYMSI-XLAMOSSESA-N. The full InChI is InChI=1S/C64H92N8O12/c1-17-55-65-27-29-71(55)37-47-23-19-45(20-24-47)35-53-59(75)69(15)49(31-39(3)4)61(77)81-44(12)58(74)68(14)52(34-42(9)10)64(80)84-54(36-46-21-25-48(26-22-46)38-72-30-28-66-56(72)18-2)60(76)70(16)50(32-40(5)6)62(78)82-43(11)57(73)67(13)51(33-41(7)8)63(79)83-53/h19-30,39-44,49-54H,17-18,31-38H2,1-16H3/t43-,44-,49+,50+,51+,52+,53-,54-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[(2-ethylimidazol-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-[(2-ethylimidazol-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 1165.48 g/mol, XLogP of 7.28, 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)-6,18-bis[[4-[(2-ethylimidazol-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 154696191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).