(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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

C66H90N6O14 — CID 154696259

About (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 154696259) has the molecular formula C66H90N6O14 and a molecular weight of 1191.47 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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: 154696259
• Molecular Formula: C66H90N6O14
• Molecular Weight: 1191.47 g/mol
• Exact Mass: 1190.65
• IUPAC Name: (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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: Cc1ccn(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)cc5=O)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)c(=O)c1
• InChI: InChI=1S/C66H90N6O14/c1-39(2)29-51-63(79)83-45(11)59(75)67(13)54(32-42(7)8)66(82)86-56(36-48-19-23-50(24-20-48)38-72-28-26-44(10)34-58(72)74)62(78)70(16)52(30-40(3)4)64(80)84-46(12)60(76)68(14)53(31-41(5)6)65(81)85-55(61(77)69(51)15)35-47-17-21-49(22-18-47)37-71-27-25-43(9)33-57(71)73/h17-28,33-34,39-42,45-46,51-56H,29-32,35-38H2,1-16H3/t45-,46-,51+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: TYLMSFQJCASQCD-DAZNBUADSA-N
• XLogP: 6.70
• TPSA: 230.44 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.47
LogP ≤ 5	6.70
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-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 154696259) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 Cc1ccn(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)cc5=O)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)c(=O)c1.

What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 TYLMSFQJCASQCD-DAZNBUADSA-N. The full InChI is InChI=1S/C66H90N6O14/c1-39(2)29-51-63(79)83-45(11)59(75)67(13)54(32-42(7)8)66(82)86-56(36-48-19-23-50(24-20-48)38-72-28-26-44(10)34-58(72)74)62(78)70(16)52(30-40(3)4)64(80)84-46(12)60(76)68(14)53(31-41(5)6)65(81)85-55(61(77)69(51)15)35-47-17-21-49(22-18-47)37-71-27-25-43(9)33-57(71)73/h17-28,33-34,39-42,45-46,51-56H,29-32,35-38H2,1-16H3/t45-,46-,51+,52+,53+,54+,55-,56-/m1/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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)-4,6,10,16,18,22-hexamethyl-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 1191.47 g/mol, XLogP of 6.70, 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-12,24-bis[[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-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 154696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).